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

C17H19ClN2S — CID 4665239

IUPAC1-[(4-chloro-2-methylphenyl)methyl]-3-(3,4-dimethylphenyl)thiourea
SMILESCc1ccc(NC(=S)NCc2ccc(Cl)cc2C)cc1C
InChIInChI=1S/C17H19ClN2S/c1-11-4-7-16(9-12(11)2)20-17(21)19-10-14-5-6-15(18)8-13(14)3/h4-9H,10H2,1-3H3,(H2,19,20,21)
InChIKeyOJUITXGSUGKGKX-UHFFFAOYSA-N
MW318.87 g/mol
LogP4.75
Rot. Bonds3

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

1-[(4-chloro-2-methylphenyl)methyl]-3-(3,4-dimethylphenyl)thiourea (PubChem CID 4665239) has the molecular formula C17H19ClN2S and a molecular weight of 318.87 g/mol. Its IUPAC name is 1-[(4-chloro-2-methylphenyl)methyl]-3-(3,4-dimethylphenyl)thiourea.

Molecular Properties

Compound Name1-[(4-chloro-2-methylphenyl)methyl]-3-(3,4-dimethylphenyl)thiourea
PubChem CID4665239
Molecular FormulaC17H19ClN2S
Molecular Weight318.87 g/mol
Exact Mass318.10
IUPAC Name1-[(4-chloro-2-methylphenyl)methyl]-3-(3,4-dimethylphenyl)thiourea
SMILESCc1ccc(NC(=S)NCc2ccc(Cl)cc2C)cc1C
InChIInChI=1S/C17H19ClN2S/c1-11-4-7-16(9-12(11)2)20-17(21)19-10-14-5-6-15(18)8-13(14)3/h4-9H,10H2,1-3H3,(H2,19,20,21)
InChIKeyOJUITXGSUGKGKX-UHFFFAOYSA-N
XLogP4.75
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.87
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-[(4-chloro-2-methylphenyl)methyl]-3-(3,4-dimethylphenyl)thiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(4-chloro-2-methylphenyl)methyl]-3-(3-chlorophenyl)thiourea
CID 3859229
1-[(4-chloro-2-methylphenyl)methyl]-3-[(4-methoxyphenyl)methyl]thiourea
CID 74227845
N-(2,5-dichlorophenyl)-2-[(3,4-dimethylphenyl)carbamothioylamino]acetamide
CID 8683535
1-(4-bromo-3-methylphenyl)-3-[(2,5-difluorophenyl)methyl]thiourea
CID 3868173
[2-[[(3,4-dimethylphenyl)carbamothioylamino]methyl]phenyl]methyl-diethylazanium
CID 8560048
(4-chloro-2-methylphenyl)methylcarbamic acid
CID 68522575
1-[[4-(dimethylamino)phenyl]methyl]-3-(3,4-dimethylphenyl)thiourea
CID 3859417
1-(4-bromophenyl)-3-[(2,4-dichlorophenyl)methyl]thiourea
CID 19649583
1-ethyl-3-(4-fluoro-3-methylphenyl)thiourea
CID 115610649
N-[(4-chloro-2-methylphenyl)methyl]acetamide
CID 67968204
1-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-3-(3,4-dimethylphenyl)thiourea
CID 19676742
1-[(2,4-dichlorophenyl)methyl]-3-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]thiourea
CID 100590009

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chloro-2-methylphenyl)methyl]-3-(3,4-dimethylphenyl)thiourea?
The IUPAC name of 1-[(4-chloro-2-methylphenyl)methyl]-3-(3,4-dimethylphenyl)thiourea (CID 4665239) is 1-[(4-chloro-2-methylphenyl)methyl]-3-(3,4-dimethylphenyl)thiourea.
What is the SMILES notation for 1-[(4-chloro-2-methylphenyl)methyl]-3-(3,4-dimethylphenyl)thiourea?
The canonical SMILES for 1-[(4-chloro-2-methylphenyl)methyl]-3-(3,4-dimethylphenyl)thiourea is Cc1ccc(NC(=S)NCc2ccc(Cl)cc2C)cc1C.
What is the InChIKey of 1-[(4-chloro-2-methylphenyl)methyl]-3-(3,4-dimethylphenyl)thiourea?
The InChIKey is OJUITXGSUGKGKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN2S/c1-11-4-7-16(9-12(11)2)20-17(21)19-10-14-5-6-15(18)8-13(14)3/h4-9H,10H2,1-3H3,(H2,19,20,21).
What are the key properties of 1-[(4-chloro-2-methylphenyl)methyl]-3-(3,4-dimethylphenyl)thiourea?
1-[(4-chloro-2-methylphenyl)methyl]-3-(3,4-dimethylphenyl)thiourea has a molecular weight of 318.87 g/mol, XLogP of 4.75, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chloro-2-methylphenyl)methyl]-3-(3,4-dimethylphenyl)thiourea is sourced from PubChem (CID 4665239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).