1-benzyl-3-(2,3-dimethylphenyl)thiourea

C16H18N2S — CID 799294

IUPAC1-benzyl-3-(2,3-dimethylphenyl)thiourea
SMILESCc1cccc(NC(=S)NCc2ccccc2)c1C
InChIInChI=1S/C16H18N2S/c1-12-7-6-10-15(13(12)2)18-16(19)17-11-14-8-4-3-5-9-14/h3-10H,11H2,1-2H3,(H2,17,18,19)
InChIKeyPHQOOAAXUWVOHH-UHFFFAOYSA-N
MW270.40 g/mol
LogP3.79
Rot. Bonds3

About 1-benzyl-3-(2,3-dimethylphenyl)thiourea

1-benzyl-3-(2,3-dimethylphenyl)thiourea (PubChem CID 799294) has the molecular formula C16H18N2S and a molecular weight of 270.40 g/mol. Its IUPAC name is 1-benzyl-3-(2,3-dimethylphenyl)thiourea.

Molecular Properties

Compound Name1-benzyl-3-(2,3-dimethylphenyl)thiourea
PubChem CID799294
Molecular FormulaC16H18N2S
Molecular Weight270.40 g/mol
Exact Mass270.12
IUPAC Name1-benzyl-3-(2,3-dimethylphenyl)thiourea
SMILESCc1cccc(NC(=S)NCc2ccccc2)c1C
InChIInChI=1S/C16H18N2S/c1-12-7-6-10-15(13(12)2)18-16(19)17-11-14-8-4-3-5-9-14/h3-10H,11H2,1-2H3,(H2,17,18,19)
InChIKeyPHQOOAAXUWVOHH-UHFFFAOYSA-N
XLogP3.79
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.40
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-benzyl-3-(2,3-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-(2,3-dimethylphenyl)-3-ethylthiourea
CID 4930198
1-(2,3-dimethylphenyl)-3-(2-hydroxy-2-phenylethyl)thiourea
CID 4160327
1-(2-methylphenyl)-3-[[4-(phenylmethoxymethyl)phenyl]methyl]thiourea
CID 43077085
1-benzyl-3-(2-methylanilino)thiourea
CID 8655750
1-[(4-chlorophenyl)methyl]-3-(2-methylphenyl)thiourea
CID 797624
1-benzyl-3-(2-tert-butylphenyl)thiourea
CID 2333098
2-(benzylamino)-N-(2,3-dimethylphenyl)acetamide
CID 54813873
1-(2,3-dimethylphenyl)-3-(ethylcarbamothioylamino)thiourea
CID 7941891
N-benzyl-2,3-dimethylaniline;formic acid
CID 175448541
N-benzyl-2,3-dimethylaniline;propanoic acid
CID 175448532
N-(2,3-dimethylphenyl)-2-(2-phenylethylamino)-2-sulfanylideneacetamide
CID 2973801
1-benzyl-3-[(4-methylphenyl)methyl]thiourea
CID 2441501

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(2,3-dimethylphenyl)thiourea?
The IUPAC name of 1-benzyl-3-(2,3-dimethylphenyl)thiourea (CID 799294) is 1-benzyl-3-(2,3-dimethylphenyl)thiourea.
What is the SMILES notation for 1-benzyl-3-(2,3-dimethylphenyl)thiourea?
The canonical SMILES for 1-benzyl-3-(2,3-dimethylphenyl)thiourea is Cc1cccc(NC(=S)NCc2ccccc2)c1C.
What is the InChIKey of 1-benzyl-3-(2,3-dimethylphenyl)thiourea?
The InChIKey is PHQOOAAXUWVOHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2S/c1-12-7-6-10-15(13(12)2)18-16(19)17-11-14-8-4-3-5-9-14/h3-10H,11H2,1-2H3,(H2,17,18,19).
What are the key properties of 1-benzyl-3-(2,3-dimethylphenyl)thiourea?
1-benzyl-3-(2,3-dimethylphenyl)thiourea has a molecular weight of 270.40 g/mol, XLogP of 3.79, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(2,3-dimethylphenyl)thiourea is sourced from PubChem (CID 799294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).