1-(1-benzyl-4-chloropyrazol-3-yl)-3-phenylthiourea

C17H15ClN4S — CID 19399488

IUPAC1-(1-benzyl-4-chloropyrazol-3-yl)-3-phenylthiourea
SMILESS=C(Nc1ccccc1)Nc1nn(Cc2ccccc2)cc1Cl
InChIInChI=1S/C17H15ClN4S/c18-15-12-22(11-13-7-3-1-4-8-13)21-16(15)20-17(23)19-14-9-5-2-6-10-14/h1-10,12H,11H2,(H2,19,20,21,23)
InChIKeyCPUUJYSAJOQRDK-UHFFFAOYSA-N
MW342.86 g/mol
LogP4.39
Rot. Bonds4

About 1-(1-benzyl-4-chloropyrazol-3-yl)-3-phenylthiourea

1-(1-benzyl-4-chloropyrazol-3-yl)-3-phenylthiourea (PubChem CID 19399488) has the molecular formula C17H15ClN4S and a molecular weight of 342.86 g/mol. Its IUPAC name is 1-(1-benzyl-4-chloropyrazol-3-yl)-3-phenylthiourea.

Molecular Properties

Compound Name1-(1-benzyl-4-chloropyrazol-3-yl)-3-phenylthiourea
PubChem CID19399488
Molecular FormulaC17H15ClN4S
Molecular Weight342.86 g/mol
Exact Mass342.07
IUPAC Name1-(1-benzyl-4-chloropyrazol-3-yl)-3-phenylthiourea
SMILESS=C(Nc1ccccc1)Nc1nn(Cc2ccccc2)cc1Cl
InChIInChI=1S/C17H15ClN4S/c18-15-12-22(11-13-7-3-1-4-8-13)21-16(15)20-17(23)19-14-9-5-2-6-10-14/h1-10,12H,11H2,(H2,19,20,21,23)
InChIKeyCPUUJYSAJOQRDK-UHFFFAOYSA-N
XLogP4.39
TPSA41.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.86
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[4-chloro-1-[(3-fluorophenyl)methyl]pyrazol-3-yl]-3-phenylthiourea
CID 19401206
1-benzyl-3-(1-benzyl-4-chloropyrazol-3-yl)thiourea
CID 19399484
1-(1-benzyl-4-chloropyrazol-3-yl)-3-(2-methylphenyl)thiourea
CID 19399501
1-(1-benzyl-4-chloropyrazol-3-yl)-3-propan-2-ylthiourea
CID 19399529
1-[4-chloro-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-(2-phenylethyl)thiourea
CID 19401468
1-(1-benzyl-4-chloropyrazol-3-yl)-3-[1-[(2,4-dichlorophenyl)methyl]pyrazol-4-yl]thiourea
CID 19399525
1-(1-benzylpyrazol-4-yl)-3-[4-chloro-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]thiourea
CID 19399416
1-[4-chloro-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-(3,5-dichlorophenyl)thiourea
CID 17375284
1-[4-chloro-1-[(3-fluorophenyl)methyl]pyrazol-3-yl]-3-(3-methoxyphenyl)thiourea
CID 19401229
1-[4-chloro-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-(3-methylphenyl)thiourea
CID 17263735
1-[4-chloro-1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-3-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]thiourea
CID 19403280
1-(1-benzyl-4-chloropyrazol-3-yl)-3-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]thiourea
CID 19399520

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzyl-4-chloropyrazol-3-yl)-3-phenylthiourea?
The IUPAC name of 1-(1-benzyl-4-chloropyrazol-3-yl)-3-phenylthiourea (CID 19399488) is 1-(1-benzyl-4-chloropyrazol-3-yl)-3-phenylthiourea.
What is the SMILES notation for 1-(1-benzyl-4-chloropyrazol-3-yl)-3-phenylthiourea?
The canonical SMILES for 1-(1-benzyl-4-chloropyrazol-3-yl)-3-phenylthiourea is S=C(Nc1ccccc1)Nc1nn(Cc2ccccc2)cc1Cl.
What is the InChIKey of 1-(1-benzyl-4-chloropyrazol-3-yl)-3-phenylthiourea?
The InChIKey is CPUUJYSAJOQRDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN4S/c18-15-12-22(11-13-7-3-1-4-8-13)21-16(15)20-17(23)19-14-9-5-2-6-10-14/h1-10,12H,11H2,(H2,19,20,21,23).
What are the key properties of 1-(1-benzyl-4-chloropyrazol-3-yl)-3-phenylthiourea?
1-(1-benzyl-4-chloropyrazol-3-yl)-3-phenylthiourea has a molecular weight of 342.86 g/mol, XLogP of 4.39, 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-phenylthiourea is sourced from PubChem (CID 19399488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).