1-benzyl-3-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]thiourea

C18H17ClN4S — CID 19342344

IUPAC1-benzyl-3-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]thiourea
SMILESS=C(NCc1ccccc1)Nc1cnn(Cc2ccc(Cl)cc2)c1
InChIInChI=1S/C18H17ClN4S/c19-16-8-6-15(7-9-16)12-23-13-17(11-21-23)22-18(24)20-10-14-4-2-1-3-5-14/h1-9,11,13H,10,12H2,(H2,20,22,24)
InChIKeyHZSJFKRCTRYMRO-UHFFFAOYSA-N
MW356.88 g/mol
LogP4.07
Rot. Bonds5

About 1-benzyl-3-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]thiourea

1-benzyl-3-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]thiourea (PubChem CID 19342344) has the molecular formula C18H17ClN4S and a molecular weight of 356.88 g/mol. Its IUPAC name is 1-benzyl-3-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]thiourea.

Molecular Properties

Compound Name1-benzyl-3-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]thiourea
PubChem CID19342344
Molecular FormulaC18H17ClN4S
Molecular Weight356.88 g/mol
Exact Mass356.09
IUPAC Name1-benzyl-3-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]thiourea
SMILESS=C(NCc1ccccc1)Nc1cnn(Cc2ccc(Cl)cc2)c1
InChIInChI=1S/C18H17ClN4S/c19-16-8-6-15(7-9-16)12-23-13-17(11-21-23)22-18(24)20-10-14-4-2-1-3-5-14/h1-9,11,13H,10,12H2,(H2,20,22,24)
InChIKeyHZSJFKRCTRYMRO-UHFFFAOYSA-N
XLogP4.07
TPSA41.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.88
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-benzyl-3-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]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-[(4-chlorophenyl)methyl]pyrazol-4-yl]-3-[(4-fluorophenyl)methyl]thiourea
CID 19676762
1-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-3-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]thiourea
CID 19342399
1-(1-benzylpyrazol-4-yl)-3-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]thiourea
CID 19342547
1-(1-benzylpyrazol-4-yl)-3-(2-phenylethyl)thiourea
CID 19343087
N-(1-benzylpyrazol-4-yl)-3-(4-chlorophenyl)propanamide
CID 35531704
1-(1-benzylpyrazol-4-yl)-3-(4-propan-2-ylphenyl)thiourea
CID 17298835
1-(1-benzylpyrazol-4-yl)-3-[1-[(1-ethylpyrazol-4-yl)methyl]pyrazol-4-yl]thiourea
CID 19445863
1-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-3-(3,4-dimethylphenyl)thiourea
CID 19676742
1-(3-chlorophenyl)-3-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]thiourea
CID 19344144
1-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-3-(2,5-difluorophenyl)thiourea
CID 4777531
1-(1-benzylpyrazol-4-yl)-3-(1-methylpyrazol-3-yl)thiourea
CID 19401642
1-(1-benzylpyrazol-4-yl)-3-[(1,5-dimethylpyrazol-3-yl)methyl]thiourea
CID 19333434

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]thiourea?
The IUPAC name of 1-benzyl-3-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]thiourea (CID 19342344) is 1-benzyl-3-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]thiourea.
What is the SMILES notation for 1-benzyl-3-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]thiourea?
The canonical SMILES for 1-benzyl-3-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]thiourea is S=C(NCc1ccccc1)Nc1cnn(Cc2ccc(Cl)cc2)c1.
What is the InChIKey of 1-benzyl-3-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]thiourea?
The InChIKey is HZSJFKRCTRYMRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN4S/c19-16-8-6-15(7-9-16)12-23-13-17(11-21-23)22-18(24)20-10-14-4-2-1-3-5-14/h1-9,11,13H,10,12H2,(H2,20,22,24).
What are the key properties of 1-benzyl-3-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]thiourea?
1-benzyl-3-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]thiourea has a molecular weight of 356.88 g/mol, XLogP of 4.07, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]thiourea is sourced from PubChem (CID 19342344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).