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

C16H16ClFN2OS — CID 42645364

IUPAC1-(3-chloro-4-fluorophenyl)-3-[(1R)-1-(4-methoxyphenyl)ethyl]thiourea
SMILESCOc1ccc([C@@H](C)NC(=S)Nc2ccc(F)c(Cl)c2)cc1
InChIInChI=1S/C16H16ClFN2OS/c1-10(11-3-6-13(21-2)7-4-11)19-16(22)20-12-5-8-15(18)14(17)9-12/h3-10H,1-2H3,(H2,19,20,22)/t10-/m1/s1
InChIKeyDBPRNPYQZLTYIU-SNVBAGLBSA-N
MW338.84 g/mol
LogP4.54
Rot. Bonds4

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

1-(3-chloro-4-fluorophenyl)-3-[(1R)-1-(4-methoxyphenyl)ethyl]thiourea (PubChem CID 42645364) has the molecular formula C16H16ClFN2OS and a molecular weight of 338.84 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)-3-[(1R)-1-(4-methoxyphenyl)ethyl]thiourea.

Molecular Properties

Compound Name1-(3-chloro-4-fluorophenyl)-3-[(1R)-1-(4-methoxyphenyl)ethyl]thiourea
PubChem CID42645364
Molecular FormulaC16H16ClFN2OS
Molecular Weight338.84 g/mol
Exact Mass338.07
IUPAC Name1-(3-chloro-4-fluorophenyl)-3-[(1R)-1-(4-methoxyphenyl)ethyl]thiourea
SMILESCOc1ccc([C@@H](C)NC(=S)Nc2ccc(F)c(Cl)c2)cc1
InChIInChI=1S/C16H16ClFN2OS/c1-10(11-3-6-13(21-2)7-4-11)19-16(22)20-12-5-8-15(18)14(17)9-12/h3-10H,1-2H3,(H2,19,20,22)/t10-/m1/s1
InChIKeyDBPRNPYQZLTYIU-SNVBAGLBSA-N
XLogP4.54
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.84
LogP ≤ 54.54
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-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]thiourea
CID 9283837
1-[(1R)-1-(3,4-difluorophenyl)ethyl]-3-(4-methoxyphenyl)thiourea
CID 8656099
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(1R)-1-(4-methoxyphenyl)ethyl]thiourea
CID 100642846
1-[(1S)-1-(3-chlorophenyl)ethyl]-3-(4-methoxyphenyl)thiourea
CID 8629092
1-(3-chloro-4-fluorophenyl)-3-[(1R)-1-(4-pyrrolidin-1-ylphenyl)ethyl]thiourea
CID 100725531
[(1S)-2-[(3-chloro-4-fluorophenyl)carbamothioylamino]-1-(4-methoxyphenyl)ethyl]-dimethylazanium
CID 8771402
1-(3-chloro-4-fluorophenyl)-3-(2,5-dimethoxyphenyl)thiourea
CID 972689
1-(4-chlorophenyl)-3-[1-(4-fluorophenyl)ethyl]thiourea
CID 84836162
1-(3,4-difluorophenyl)-3-[(1R)-1-(4-methoxyphenyl)propyl]thiourea
CID 100652514
1-(2,6-difluorophenyl)-3-[1-(4-methoxyphenyl)ethyl]thiourea
CID 127071372
1-(4-chlorophenyl)-3-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]thiourea
CID 100655735
1-(4-chlorophenyl)-3-[1-(4-methoxyphenyl)propyl]thiourea
CID 133215502

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-fluorophenyl)-3-[(1R)-1-(4-methoxyphenyl)ethyl]thiourea?
The IUPAC name of 1-(3-chloro-4-fluorophenyl)-3-[(1R)-1-(4-methoxyphenyl)ethyl]thiourea (CID 42645364) is 1-(3-chloro-4-fluorophenyl)-3-[(1R)-1-(4-methoxyphenyl)ethyl]thiourea.
What is the SMILES notation for 1-(3-chloro-4-fluorophenyl)-3-[(1R)-1-(4-methoxyphenyl)ethyl]thiourea?
The canonical SMILES for 1-(3-chloro-4-fluorophenyl)-3-[(1R)-1-(4-methoxyphenyl)ethyl]thiourea is COc1ccc([C@@H](C)NC(=S)Nc2ccc(F)c(Cl)c2)cc1.
What is the InChIKey of 1-(3-chloro-4-fluorophenyl)-3-[(1R)-1-(4-methoxyphenyl)ethyl]thiourea?
The InChIKey is DBPRNPYQZLTYIU-SNVBAGLBSA-N. The full InChI is InChI=1S/C16H16ClFN2OS/c1-10(11-3-6-13(21-2)7-4-11)19-16(22)20-12-5-8-15(18)14(17)9-12/h3-10H,1-2H3,(H2,19,20,22)/t10-/m1/s1.
What are the key properties of 1-(3-chloro-4-fluorophenyl)-3-[(1R)-1-(4-methoxyphenyl)ethyl]thiourea?
1-(3-chloro-4-fluorophenyl)-3-[(1R)-1-(4-methoxyphenyl)ethyl]thiourea has a molecular weight of 338.84 g/mol, XLogP of 4.54, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-fluorophenyl)-3-[(1R)-1-(4-methoxyphenyl)ethyl]thiourea is sourced from PubChem (CID 42645364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).