1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(1R)-1-(4-methoxyphenyl)ethyl]thiourea

C17H16ClF3N2OS — CID 100642846

IUPAC1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(1R)-1-(4-methoxyphenyl)ethyl]thiourea
SMILESCOc1ccc([C@@H](C)NC(=S)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1
InChIInChI=1S/C17H16ClF3N2OS/c1-10(11-3-6-13(24-2)7-4-11)22-16(25)23-12-5-8-15(18)14(9-12)17(19,20)21/h3-10H,1-2H3,(H2,22,23,25)/t10-/m1/s1
InChIKeyZRYOKOGZMLTONH-SNVBAGLBSA-N
MW388.84 g/mol
LogP5.41
Rot. Bonds4

About 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(1R)-1-(4-methoxyphenyl)ethyl]thiourea

1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(1R)-1-(4-methoxyphenyl)ethyl]thiourea (PubChem CID 100642846) has the molecular formula C17H16ClF3N2OS and a molecular weight of 388.84 g/mol. Its IUPAC name is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(1R)-1-(4-methoxyphenyl)ethyl]thiourea.

Molecular Properties

Compound Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(1R)-1-(4-methoxyphenyl)ethyl]thiourea
PubChem CID100642846
Molecular FormulaC17H16ClF3N2OS
Molecular Weight388.84 g/mol
Exact Mass388.06
IUPAC Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(1R)-1-(4-methoxyphenyl)ethyl]thiourea
SMILESCOc1ccc([C@@H](C)NC(=S)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1
InChIInChI=1S/C17H16ClF3N2OS/c1-10(11-3-6-13(24-2)7-4-11)22-16(25)23-12-5-8-15(18)14(9-12)17(19,20)21/h3-10H,1-2H3,(H2,22,23,25)/t10-/m1/s1
InChIKeyZRYOKOGZMLTONH-SNVBAGLBSA-N
XLogP5.41
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.84
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(3-chloro-4-fluorophenyl)-3-[(1R)-1-(4-methoxyphenyl)ethyl]thiourea
CID 42645364
1-[1-(4-methoxyphenyl)ethyl]-3-[2-(trifluoromethyl)phenyl]thiourea
CID 19675841
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(1S)-1-(2,5-dimethylphenyl)ethyl]thiourea
CID 100670154
1,3-bis[4-chloro-3-(trifluoromethyl)phenyl]thiourea
CID 4763346
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(S)-(4-methylphenyl)-phenylmethyl]thiourea
CID 100660449
1-tert-butyl-3-[4-chloro-3-(trifluoromethyl)phenyl]thiourea
CID 100582048
1-[(1R)-1-(3,4-difluorophenyl)ethyl]-3-(4-methoxyphenyl)thiourea
CID 8656099
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[1-(2-methoxyphenoxy)propan-2-yl]thiourea
CID 133217145
1-[(1S)-1-(3-chlorophenyl)ethyl]-3-(4-methoxyphenyl)thiourea
CID 8629092
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-methylthiourea;hydroiodide
CID 87582100
methyl 2-chloro-5-[1-(4-methylphenyl)ethylcarbamothioylamino]benzoate
CID 133215286
1-(4-cyclopentyloxyphenyl)-3-[(1R)-1-(4-methoxyphenyl)ethyl]thiourea
CID 100643883

Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(1R)-1-(4-methoxyphenyl)ethyl]thiourea?
The IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(1R)-1-(4-methoxyphenyl)ethyl]thiourea (CID 100642846) is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(1R)-1-(4-methoxyphenyl)ethyl]thiourea.
What is the SMILES notation for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(1R)-1-(4-methoxyphenyl)ethyl]thiourea?
The canonical SMILES for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(1R)-1-(4-methoxyphenyl)ethyl]thiourea is COc1ccc([C@@H](C)NC(=S)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1.
What is the InChIKey of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(1R)-1-(4-methoxyphenyl)ethyl]thiourea?
The InChIKey is ZRYOKOGZMLTONH-SNVBAGLBSA-N. The full InChI is InChI=1S/C17H16ClF3N2OS/c1-10(11-3-6-13(24-2)7-4-11)22-16(25)23-12-5-8-15(18)14(9-12)17(19,20)21/h3-10H,1-2H3,(H2,22,23,25)/t10-/m1/s1.
What are the key properties of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(1R)-1-(4-methoxyphenyl)ethyl]thiourea?
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(1R)-1-(4-methoxyphenyl)ethyl]thiourea has a molecular weight of 388.84 g/mol, XLogP of 5.41, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(1R)-1-(4-methoxyphenyl)ethyl]thiourea is sourced from PubChem (CID 100642846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).