1-[(1S)-1-(3-chlorophenyl)ethyl]-3-(4-methoxyphenyl)thiourea

C16H17ClN2OS — CID 8629092

IUPAC1-[(1S)-1-(3-chlorophenyl)ethyl]-3-(4-methoxyphenyl)thiourea
SMILESCOc1ccc(NC(=S)N[C@@H](C)c2cccc(Cl)c2)cc1
InChIInChI=1S/C16H17ClN2OS/c1-11(12-4-3-5-13(17)10-12)18-16(21)19-14-6-8-15(20-2)9-7-14/h3-11H,1-2H3,(H2,18,19,21)/t11-/m0/s1
InChIKeyCTZWFEQFWVVUDX-NSHDSACASA-N
MW320.85 g/mol
LogP4.40
Rot. Bonds4

About 1-[(1S)-1-(3-chlorophenyl)ethyl]-3-(4-methoxyphenyl)thiourea

1-[(1S)-1-(3-chlorophenyl)ethyl]-3-(4-methoxyphenyl)thiourea (PubChem CID 8629092) has the molecular formula C16H17ClN2OS and a molecular weight of 320.85 g/mol. Its IUPAC name is 1-[(1S)-1-(3-chlorophenyl)ethyl]-3-(4-methoxyphenyl)thiourea.

Molecular Properties

Compound Name1-[(1S)-1-(3-chlorophenyl)ethyl]-3-(4-methoxyphenyl)thiourea
PubChem CID8629092
Molecular FormulaC16H17ClN2OS
Molecular Weight320.85 g/mol
Exact Mass320.08
IUPAC Name1-[(1S)-1-(3-chlorophenyl)ethyl]-3-(4-methoxyphenyl)thiourea
SMILESCOc1ccc(NC(=S)N[C@@H](C)c2cccc(Cl)c2)cc1
InChIInChI=1S/C16H17ClN2OS/c1-11(12-4-3-5-13(17)10-12)18-16(21)19-14-6-8-15(20-2)9-7-14/h3-11H,1-2H3,(H2,18,19,21)/t11-/m0/s1
InChIKeyCTZWFEQFWVVUDX-NSHDSACASA-N
XLogP4.40
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.85
LogP ≤ 54.40
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-[(1R)-1-(3,4-difluorophenyl)ethyl]-3-(4-methoxyphenyl)thiourea
CID 8656099
1-[1-(3-methoxyphenyl)ethyl]-3-phenylthiourea
CID 19675715
1-(3-chloro-4-fluorophenyl)-3-[(1R)-1-(4-methoxyphenyl)ethyl]thiourea
CID 42645364
1-(4-acetylphenyl)-3-[(1S)-1-(3-methoxyphenyl)ethyl]thiourea
CID 970275
1-(4-chlorophenyl)-3-[1-(3,4-dimethoxyphenyl)ethyl]thiourea
CID 19675632
1-(3-methoxyphenyl)-3-[(1R)-1-phenylethyl]thiourea
CID 8619758
1-(3-chlorophenyl)-3-[(2S)-1-(4-methoxyphenoxy)propan-2-yl]thiourea
CID 100579548
1-(4-methoxyphenyl)-3-[(1R)-1-naphthalen-1-ylethyl]thiourea
CID 8657834
1-(4-chlorophenyl)-3-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]thiourea
CID 100655735
1-(4-chlorophenyl)-3-[1-(4-methoxyphenyl)propyl]thiourea
CID 133215502
1-(4-chlorophenyl)-3-[(1S)-1-(4-methoxyphenyl)propyl]thiourea
CID 92693805
1-(3-chloro-2-methylphenyl)-3-[(1R)-1-(3-chlorophenyl)ethyl]thiourea
CID 8676120

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(3-chlorophenyl)ethyl]-3-(4-methoxyphenyl)thiourea?
The IUPAC name of 1-[(1S)-1-(3-chlorophenyl)ethyl]-3-(4-methoxyphenyl)thiourea (CID 8629092) is 1-[(1S)-1-(3-chlorophenyl)ethyl]-3-(4-methoxyphenyl)thiourea.
What is the SMILES notation for 1-[(1S)-1-(3-chlorophenyl)ethyl]-3-(4-methoxyphenyl)thiourea?
The canonical SMILES for 1-[(1S)-1-(3-chlorophenyl)ethyl]-3-(4-methoxyphenyl)thiourea is COc1ccc(NC(=S)N[C@@H](C)c2cccc(Cl)c2)cc1.
What is the InChIKey of 1-[(1S)-1-(3-chlorophenyl)ethyl]-3-(4-methoxyphenyl)thiourea?
The InChIKey is CTZWFEQFWVVUDX-NSHDSACASA-N. The full InChI is InChI=1S/C16H17ClN2OS/c1-11(12-4-3-5-13(17)10-12)18-16(21)19-14-6-8-15(20-2)9-7-14/h3-11H,1-2H3,(H2,18,19,21)/t11-/m0/s1.
What are the key properties of 1-[(1S)-1-(3-chlorophenyl)ethyl]-3-(4-methoxyphenyl)thiourea?
1-[(1S)-1-(3-chlorophenyl)ethyl]-3-(4-methoxyphenyl)thiourea has a molecular weight of 320.85 g/mol, XLogP of 4.40, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(3-chlorophenyl)ethyl]-3-(4-methoxyphenyl)thiourea is sourced from PubChem (CID 8629092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).