1-[(4-chloro-2-methylphenyl)methyl]-3-[(4-methoxyphenyl)methyl]thiourea

C17H19ClN2OS — CID 74227845

IUPAC1-[(4-chloro-2-methylphenyl)methyl]-3-[(4-methoxyphenyl)methyl]thiourea
SMILESCOc1ccc(CNC(=S)NCc2ccc(Cl)cc2C)cc1
InChIInChI=1S/C17H19ClN2OS/c1-12-9-15(18)6-5-14(12)11-20-17(22)19-10-13-3-7-16(21-2)8-4-13/h3-9H,10-11H2,1-2H3,(H2,19,20,22)
InChIKeyZDTFGNSUPJAFGY-UHFFFAOYSA-N
MW334.87 g/mol
LogP3.82
Rot. Bonds5

About 1-[(4-chloro-2-methylphenyl)methyl]-3-[(4-methoxyphenyl)methyl]thiourea

1-[(4-chloro-2-methylphenyl)methyl]-3-[(4-methoxyphenyl)methyl]thiourea (PubChem CID 74227845) has the molecular formula C17H19ClN2OS and a molecular weight of 334.87 g/mol. Its IUPAC name is 1-[(4-chloro-2-methylphenyl)methyl]-3-[(4-methoxyphenyl)methyl]thiourea.

Molecular Properties

Compound Name1-[(4-chloro-2-methylphenyl)methyl]-3-[(4-methoxyphenyl)methyl]thiourea
PubChem CID74227845
Molecular FormulaC17H19ClN2OS
Molecular Weight334.87 g/mol
Exact Mass334.09
IUPAC Name1-[(4-chloro-2-methylphenyl)methyl]-3-[(4-methoxyphenyl)methyl]thiourea
SMILESCOc1ccc(CNC(=S)NCc2ccc(Cl)cc2C)cc1
InChIInChI=1S/C17H19ClN2OS/c1-12-9-15(18)6-5-14(12)11-20-17(22)19-10-13-3-7-16(21-2)8-4-13/h3-9H,10-11H2,1-2H3,(H2,19,20,22)
InChIKeyZDTFGNSUPJAFGY-UHFFFAOYSA-N
XLogP3.82
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.87
LogP ≤ 53.82
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)methyl]-3-[(4-methoxyphenyl)methyl]thiourea
CID 3854611
1-[(4-chloro-2-fluorobenzoyl)amino]-3-[(4-methoxyphenyl)methyl]thiourea
CID 9086011
1-[(4-chloro-2-methylphenyl)methyl]-3-(3,4-dimethylphenyl)thiourea
CID 4665239
1-[(4-chloro-2-methylphenyl)methyl]-3-(3-chlorophenyl)thiourea
CID 3859229
4-chloro-N-[(4-methoxyphenyl)methyl]benzenecarbothioamide
CID 11022677
2,4-dichloro-N-[(4-methoxyphenyl)methyl]benzamide
CID 779696
N-[(4-chloro-2-methylphenyl)methyl]-2,4-dimethoxyaniline
CID 104853998
1-[3-(4-chlorobenzoyl)-5-methylthiophen-2-yl]-3-[(4-methoxyphenyl)methyl]thiourea
CID 146533118
ethyl 2-chloro-5-[(4-methoxyphenyl)methylcarbamothioylamino]benzoate
CID 100591636
1-[(2,5-dimethylbenzoyl)amino]-3-[(4-methoxyphenyl)methyl]thiourea
CID 9478965
1-[(4-methoxyphenyl)methyl]-3-(2-methylprop-2-enyl)thiourea
CID 3452580
(4-chloro-2-methylphenyl)methylcarbamic acid
CID 68522575

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chloro-2-methylphenyl)methyl]-3-[(4-methoxyphenyl)methyl]thiourea?
The IUPAC name of 1-[(4-chloro-2-methylphenyl)methyl]-3-[(4-methoxyphenyl)methyl]thiourea (CID 74227845) is 1-[(4-chloro-2-methylphenyl)methyl]-3-[(4-methoxyphenyl)methyl]thiourea.
What is the SMILES notation for 1-[(4-chloro-2-methylphenyl)methyl]-3-[(4-methoxyphenyl)methyl]thiourea?
The canonical SMILES for 1-[(4-chloro-2-methylphenyl)methyl]-3-[(4-methoxyphenyl)methyl]thiourea is COc1ccc(CNC(=S)NCc2ccc(Cl)cc2C)cc1.
What is the InChIKey of 1-[(4-chloro-2-methylphenyl)methyl]-3-[(4-methoxyphenyl)methyl]thiourea?
The InChIKey is ZDTFGNSUPJAFGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN2OS/c1-12-9-15(18)6-5-14(12)11-20-17(22)19-10-13-3-7-16(21-2)8-4-13/h3-9H,10-11H2,1-2H3,(H2,19,20,22).
What are the key properties of 1-[(4-chloro-2-methylphenyl)methyl]-3-[(4-methoxyphenyl)methyl]thiourea?
1-[(4-chloro-2-methylphenyl)methyl]-3-[(4-methoxyphenyl)methyl]thiourea has a molecular weight of 334.87 g/mol, XLogP of 3.82, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chloro-2-methylphenyl)methyl]-3-[(4-methoxyphenyl)methyl]thiourea is sourced from PubChem (CID 74227845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).