1-(4-chlorophenyl)-3-[(1S)-1-(4-methoxy-3-methylphenyl)propyl]thiourea

C18H21ClN2OS — CID 100644151

IUPAC1-(4-chlorophenyl)-3-[(1S)-1-(4-methoxy-3-methylphenyl)propyl]thiourea
SMILESCC[C@H](NC(=S)Nc1ccc(Cl)cc1)c1ccc(OC)c(C)c1
InChIInChI=1S/C18H21ClN2OS/c1-4-16(13-5-10-17(22-3)12(2)11-13)21-18(23)20-15-8-6-14(19)7-9-15/h5-11,16H,4H2,1-3H3,(H2,20,21,23)/t16-/m0/s1
InChIKeyPMAKKFPADMGKGT-INIZCTEOSA-N
MW348.90 g/mol
LogP5.09
Rot. Bonds5

About 1-(4-chlorophenyl)-3-[(1S)-1-(4-methoxy-3-methylphenyl)propyl]thiourea

1-(4-chlorophenyl)-3-[(1S)-1-(4-methoxy-3-methylphenyl)propyl]thiourea (PubChem CID 100644151) has the molecular formula C18H21ClN2OS and a molecular weight of 348.90 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-[(1S)-1-(4-methoxy-3-methylphenyl)propyl]thiourea.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-[(1S)-1-(4-methoxy-3-methylphenyl)propyl]thiourea
PubChem CID100644151
Molecular FormulaC18H21ClN2OS
Molecular Weight348.90 g/mol
Exact Mass348.11
IUPAC Name1-(4-chlorophenyl)-3-[(1S)-1-(4-methoxy-3-methylphenyl)propyl]thiourea
SMILESCC[C@H](NC(=S)Nc1ccc(Cl)cc1)c1ccc(OC)c(C)c1
InChIInChI=1S/C18H21ClN2OS/c1-4-16(13-5-10-17(22-3)12(2)11-13)21-18(23)20-15-8-6-14(19)7-9-15/h5-11,16H,4H2,1-3H3,(H2,20,21,23)/t16-/m0/s1
InChIKeyPMAKKFPADMGKGT-INIZCTEOSA-N
XLogP5.09
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.90
LogP ≤ 55.09
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-(4-chlorophenyl)-3-[(1S)-1-(4-methoxyphenyl)propyl]thiourea
CID 92693805
1-(4-chlorophenyl)-3-[1-(4-methoxyphenyl)propyl]thiourea
CID 133215502
1-(3-chloro-4-methoxyphenyl)-3-[1-(3,4-dimethoxyphenyl)propyl]thiourea
CID 133216608
1-[1-(3,4-dimethoxyphenyl)propyl]-3-(4-methoxyphenyl)thiourea
CID 133216596
1-(3,4-difluorophenyl)-3-[(1S)-1-(3,4-dimethoxyphenyl)propyl]thiourea
CID 100734095
1-[(1S)-1-(3,4-dimethoxyphenyl)propyl]-3-(4-fluorophenyl)thiourea
CID 100733763
1-[(1S)-1-(3,4-dimethoxyphenyl)propyl]-3-phenylthiourea
CID 99997533
2-(4-chlorophenyl)-N-[1-(4-methoxy-3-methylphenyl)propyl]acetamide
CID 133162635
1-(4-chlorophenyl)-3-[1-(3,4-dimethoxyphenyl)ethyl]thiourea
CID 19675632
4-chloro-2-fluoro-N-[(1S)-1-(4-methoxy-3-methylphenyl)propyl]benzamide
CID 100760961
1-[1-(4-butan-2-ylphenyl)propyl]-3-(3,4-dimethoxyphenyl)thiourea
CID 2957972
1-(3,5-dimethylphenyl)-3-[1-(3,4-dimethylphenyl)propyl]thiourea
CID 133216449

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-[(1S)-1-(4-methoxy-3-methylphenyl)propyl]thiourea?
The IUPAC name of 1-(4-chlorophenyl)-3-[(1S)-1-(4-methoxy-3-methylphenyl)propyl]thiourea (CID 100644151) is 1-(4-chlorophenyl)-3-[(1S)-1-(4-methoxy-3-methylphenyl)propyl]thiourea.
What is the SMILES notation for 1-(4-chlorophenyl)-3-[(1S)-1-(4-methoxy-3-methylphenyl)propyl]thiourea?
The canonical SMILES for 1-(4-chlorophenyl)-3-[(1S)-1-(4-methoxy-3-methylphenyl)propyl]thiourea is CC[C@H](NC(=S)Nc1ccc(Cl)cc1)c1ccc(OC)c(C)c1.
What is the InChIKey of 1-(4-chlorophenyl)-3-[(1S)-1-(4-methoxy-3-methylphenyl)propyl]thiourea?
The InChIKey is PMAKKFPADMGKGT-INIZCTEOSA-N. The full InChI is InChI=1S/C18H21ClN2OS/c1-4-16(13-5-10-17(22-3)12(2)11-13)21-18(23)20-15-8-6-14(19)7-9-15/h5-11,16H,4H2,1-3H3,(H2,20,21,23)/t16-/m0/s1.
What are the key properties of 1-(4-chlorophenyl)-3-[(1S)-1-(4-methoxy-3-methylphenyl)propyl]thiourea?
1-(4-chlorophenyl)-3-[(1S)-1-(4-methoxy-3-methylphenyl)propyl]thiourea has a molecular weight of 348.90 g/mol, XLogP of 5.09, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-[(1S)-1-(4-methoxy-3-methylphenyl)propyl]thiourea is sourced from PubChem (CID 100644151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).