1-(1-benzyl-4-chloropyrazol-3-yl)-3-(2-methylphenyl)thiourea

C18H17ClN4S — CID 19399501

IUPAC1-(1-benzyl-4-chloropyrazol-3-yl)-3-(2-methylphenyl)thiourea
SMILESCc1ccccc1NC(=S)Nc1nn(Cc2ccccc2)cc1Cl
InChIInChI=1S/C18H17ClN4S/c1-13-7-5-6-10-16(13)20-18(24)21-17-15(19)12-23(22-17)11-14-8-3-2-4-9-14/h2-10,12H,11H2,1H3,(H2,20,21,22,24)
InChIKeyIIGAITHQJVSPKJ-UHFFFAOYSA-N
MW356.88 g/mol
LogP4.70
Rot. Bonds4

About 1-(1-benzyl-4-chloropyrazol-3-yl)-3-(2-methylphenyl)thiourea

1-(1-benzyl-4-chloropyrazol-3-yl)-3-(2-methylphenyl)thiourea (PubChem CID 19399501) has the molecular formula C18H17ClN4S and a molecular weight of 356.88 g/mol. Its IUPAC name is 1-(1-benzyl-4-chloropyrazol-3-yl)-3-(2-methylphenyl)thiourea.

Molecular Properties

Compound Name1-(1-benzyl-4-chloropyrazol-3-yl)-3-(2-methylphenyl)thiourea
PubChem CID19399501
Molecular FormulaC18H17ClN4S
Molecular Weight356.88 g/mol
Exact Mass356.09
IUPAC Name1-(1-benzyl-4-chloropyrazol-3-yl)-3-(2-methylphenyl)thiourea
SMILESCc1ccccc1NC(=S)Nc1nn(Cc2ccccc2)cc1Cl
InChIInChI=1S/C18H17ClN4S/c1-13-7-5-6-10-16(13)20-18(24)21-17-15(19)12-23(22-17)11-14-8-3-2-4-9-14/h2-10,12H,11H2,1H3,(H2,20,21,22,24)
InChIKeyIIGAITHQJVSPKJ-UHFFFAOYSA-N
XLogP4.70
TPSA41.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.88
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(1-benzyl-4-chloropyrazol-3-yl)-3-(2-methylphenyl)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-(1-benzyl-4-chloropyrazol-3-yl)-3-phenylthiourea
CID 19399488
1-benzyl-3-(1-benzyl-4-chloropyrazol-3-yl)thiourea
CID 19399484
1-(1-benzyl-4-chloropyrazol-3-yl)-3-propan-2-ylthiourea
CID 19399529
1-[4-chloro-1-[(3-fluorophenyl)methyl]pyrazol-3-yl]-3-(2,4-dimethylphenyl)thiourea
CID 19401220
1-[4-chloro-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-(2,5-dimethylphenyl)thiourea
CID 17375257
N-(1-benzyl-4-chloropyrazol-3-yl)-2-methylbenzamide
CID 19400825
1-[4-chloro-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-naphthalen-1-ylthiourea
CID 19399245
1-[4-chloro-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]thiourea
CID 19401494
1-[4-chloro-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-(2-phenylethyl)thiourea
CID 19401468
1-[4-chloro-1-[(3-fluorophenyl)methyl]pyrazol-3-yl]-3-phenylthiourea
CID 19401206
1-[4-chloro-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-(2,5-dichlorophenyl)thiourea
CID 19401475
1-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-(2-chlorophenyl)thiourea
CID 19676847

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzyl-4-chloropyrazol-3-yl)-3-(2-methylphenyl)thiourea?
The IUPAC name of 1-(1-benzyl-4-chloropyrazol-3-yl)-3-(2-methylphenyl)thiourea (CID 19399501) is 1-(1-benzyl-4-chloropyrazol-3-yl)-3-(2-methylphenyl)thiourea.
What is the SMILES notation for 1-(1-benzyl-4-chloropyrazol-3-yl)-3-(2-methylphenyl)thiourea?
The canonical SMILES for 1-(1-benzyl-4-chloropyrazol-3-yl)-3-(2-methylphenyl)thiourea is Cc1ccccc1NC(=S)Nc1nn(Cc2ccccc2)cc1Cl.
What is the InChIKey of 1-(1-benzyl-4-chloropyrazol-3-yl)-3-(2-methylphenyl)thiourea?
The InChIKey is IIGAITHQJVSPKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN4S/c1-13-7-5-6-10-16(13)20-18(24)21-17-15(19)12-23(22-17)11-14-8-3-2-4-9-14/h2-10,12H,11H2,1H3,(H2,20,21,22,24).
What are the key properties of 1-(1-benzyl-4-chloropyrazol-3-yl)-3-(2-methylphenyl)thiourea?
1-(1-benzyl-4-chloropyrazol-3-yl)-3-(2-methylphenyl)thiourea has a molecular weight of 356.88 g/mol, XLogP of 4.70, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzyl-4-chloropyrazol-3-yl)-3-(2-methylphenyl)thiourea is sourced from PubChem (CID 19399501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).