1-[(S)-(2,4-dimethylphenyl)-phenylmethyl]-3-[4-(trifluoromethyl)phenyl]thiourea

C23H21F3N2S — CID 100747576

IUPAC1-[(S)-(2,4-dimethylphenyl)-phenylmethyl]-3-[4-(trifluoromethyl)phenyl]thiourea
SMILESCc1ccc([C@@H](NC(=S)Nc2ccc(C(F)(F)F)cc2)c2ccccc2)c(C)c1
InChIInChI=1S/C23H21F3N2S/c1-15-8-13-20(16(2)14-15)21(17-6-4-3-5-7-17)28-22(29)27-19-11-9-18(10-12-19)23(24,25)26/h3-14,21H,1-2H3,(H2,27,28,29)/t21-/m0/s1
InChIKeyWQLVBJWMHZPDQK-NRFANRHFSA-N
MW414.50 g/mol
LogP6.40
Rot. Bonds4

About 1-[(S)-(2,4-dimethylphenyl)-phenylmethyl]-3-[4-(trifluoromethyl)phenyl]thiourea

1-[(S)-(2,4-dimethylphenyl)-phenylmethyl]-3-[4-(trifluoromethyl)phenyl]thiourea (PubChem CID 100747576) has the molecular formula C23H21F3N2S and a molecular weight of 414.50 g/mol. Its IUPAC name is 1-[(S)-(2,4-dimethylphenyl)-phenylmethyl]-3-[4-(trifluoromethyl)phenyl]thiourea.

Molecular Properties

Compound Name1-[(S)-(2,4-dimethylphenyl)-phenylmethyl]-3-[4-(trifluoromethyl)phenyl]thiourea
PubChem CID100747576
Molecular FormulaC23H21F3N2S
Molecular Weight414.50 g/mol
Exact Mass414.14
IUPAC Name1-[(S)-(2,4-dimethylphenyl)-phenylmethyl]-3-[4-(trifluoromethyl)phenyl]thiourea
SMILESCc1ccc([C@@H](NC(=S)Nc2ccc(C(F)(F)F)cc2)c2ccccc2)c(C)c1
InChIInChI=1S/C23H21F3N2S/c1-15-8-13-20(16(2)14-15)21(17-6-4-3-5-7-17)28-22(29)27-19-11-9-18(10-12-19)23(24,25)26/h3-14,21H,1-2H3,(H2,27,28,29)/t21-/m0/s1
InChIKeyWQLVBJWMHZPDQK-NRFANRHFSA-N
XLogP6.40
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.50
LogP ≤ 56.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-[(R)-(2,4-dimethylphenyl)-phenylmethyl]-3-(4-ethoxyphenyl)thiourea
CID 100747354
1-(4-bromo-3-chlorophenyl)-3-[(S)-(2,4-dimethylphenyl)-phenylmethyl]thiourea
CID 100747585
4-[[(2,4-dimethylphenyl)-phenylmethyl]carbamothioylamino]-N,N-dimethylbenzamide
CID 133218298
1-(3-bromophenyl)-3-[(S)-(2,4-dimethylphenyl)-phenylmethyl]thiourea
CID 100747302
1-(3-chlorophenyl)-3-[(2,4-dimethylphenyl)-phenylmethyl]thiourea
CID 133218243
1-[(S)-(2,4-dimethylphenyl)-phenylmethyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]thiourea
CID 100747696
1-(2-chlorophenyl)-3-[(S)-(2,4-dimethylphenyl)-phenylmethyl]thiourea
CID 100747275
1-[(R)-(2-methylphenyl)-phenylmethyl]-3-phenylthiourea
CID 92646547
1-[(R)-(2,4-dimethylphenyl)-phenylmethyl]-3-(6-methyl-2-pyridinyl)thiourea
CID 100747851
1-[(S)-(2,4-dimethylphenyl)-phenylmethyl]-3-(6-methyl-2-pyridinyl)thiourea
CID 100747846
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(S)-(4-methylphenyl)-phenylmethyl]thiourea
CID 100660449
1-[(S)-(3-methylphenyl)-phenylmethyl]-3-phenylthiourea
CID 100726368

Frequently Asked Questions

What is the IUPAC name of 1-[(S)-(2,4-dimethylphenyl)-phenylmethyl]-3-[4-(trifluoromethyl)phenyl]thiourea?
The IUPAC name of 1-[(S)-(2,4-dimethylphenyl)-phenylmethyl]-3-[4-(trifluoromethyl)phenyl]thiourea (CID 100747576) is 1-[(S)-(2,4-dimethylphenyl)-phenylmethyl]-3-[4-(trifluoromethyl)phenyl]thiourea.
What is the SMILES notation for 1-[(S)-(2,4-dimethylphenyl)-phenylmethyl]-3-[4-(trifluoromethyl)phenyl]thiourea?
The canonical SMILES for 1-[(S)-(2,4-dimethylphenyl)-phenylmethyl]-3-[4-(trifluoromethyl)phenyl]thiourea is Cc1ccc([C@@H](NC(=S)Nc2ccc(C(F)(F)F)cc2)c2ccccc2)c(C)c1.
What is the InChIKey of 1-[(S)-(2,4-dimethylphenyl)-phenylmethyl]-3-[4-(trifluoromethyl)phenyl]thiourea?
The InChIKey is WQLVBJWMHZPDQK-NRFANRHFSA-N. The full InChI is InChI=1S/C23H21F3N2S/c1-15-8-13-20(16(2)14-15)21(17-6-4-3-5-7-17)28-22(29)27-19-11-9-18(10-12-19)23(24,25)26/h3-14,21H,1-2H3,(H2,27,28,29)/t21-/m0/s1.
What are the key properties of 1-[(S)-(2,4-dimethylphenyl)-phenylmethyl]-3-[4-(trifluoromethyl)phenyl]thiourea?
1-[(S)-(2,4-dimethylphenyl)-phenylmethyl]-3-[4-(trifluoromethyl)phenyl]thiourea has a molecular weight of 414.50 g/mol, XLogP of 6.40, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(S)-(2,4-dimethylphenyl)-phenylmethyl]-3-[4-(trifluoromethyl)phenyl]thiourea is sourced from PubChem (CID 100747576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).