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1,3-Bis[3,5-bis(trifluoromethyl)phenyl]thiourea

1,3-Bis[3,5-bis(trifluoromethyl)phenyl]thiourea - CAS 1060-92-0

Name: 1,3-Bis[3,5-bis(trifluoromethyl)phenyl]thiourea
Brand: BOC Sciences
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Catalog Number

BCC-00455

CAS

1060-92-0

Molecular Weight

500.31

Molecular Formula

C17H8F12N2S

Product Information

Canonical SMILES

S=C(NC1=CC(C(F)(F)F)=CC(C(F)(F)F)=C1)NC2=CC(C(F)(F)F)=CC(C(F)(F)F)=C2

InChI Key

RWXWQJYJWJNJNW-UHFFFAOYSA-N

MDL

MFCD00829878

Solubility

Poorly soluble in Water

Safety Information

Signal Word

Warning

Precautionary Statement

P280-P305+P351+P338-P337+P313

Hazard Statements

H315-H319

Physicochemical Properties

Num. heavy atoms

Num. arom. heavy atoms

Fraction Csp3

0.24

Num. rotatable bonds

Num. H-bond acceptors

12.0

Num. H-bond donors

2.0

Molar Refractivity

92.37

TPSA

56.15 Å²

Lipophilicity

Log Po/w (iLOGP)

3.51

Log Po/w (XLOGP3)

6.62

Log Po/w (WLOGP)

11.8

Log Po/w (MLOGP)

5.91

Log Po/w (SILICOS-IT)

7.67

Consensus Log Po/w

7.1

Pharmacokinetics

GI absorption

Low

BBB permeant

P-gp substrate

CYP1A2 inhibitor

CYP2C19 inhibitor

Yes

CYP2C9 inhibitor

Yes

CYP2D6 inhibitor

Yes

CYP3A4 Inhibitor

Log Kp (skin permeation)

-4.65 cm/s

Pharmacokinetics

Lipinski

2.0

Ghose

None

Veber

0.0

Egan

1.0

Muegge

2.0

Bioavailability Score

0.17

Medicinal Chemistry

PAINS

0.0 alert

Brenk

1.0 alert: heavy_metal

Leadlikeness

No; 1 violation:MW<3.0

Synthetic Accessibility

2.59

The molarity calculator equation

Mass (g) = Concentration (mol/L) × Volume (L) × Molecular Weight (g/mol)

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The dilution calculator equation

Concentration _(start) × Volume _(start) = Concentration _(final) × Volume _(final)

This equation is commonly abbreviated as: C₁V₁ = C₂V₂

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1,3-Bis[3,5-bis(trifluoromethyl)phenyl]thiourea - CAS 1060-92-0

Product Information

Safety Information

Physicochemical Properties

Lipophilicity

Pharmacokinetics

Pharmacokinetics

Medicinal Chemistry

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