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

C18H17ClN4S — CID 19399484

IUPAC1-benzyl-3-(1-benzyl-4-chloropyrazol-3-yl)thiourea
SMILESS=C(NCc1ccccc1)Nc1nn(Cc2ccccc2)cc1Cl
InChIInChI=1S/C18H17ClN4S/c19-16-13-23(12-15-9-5-2-6-10-15)22-17(16)21-18(24)20-11-14-7-3-1-4-8-14/h1-10,13H,11-12H2,(H2,20,21,22,24)
InChIKeyKQANOOYOGCPIQA-UHFFFAOYSA-N
MW356.88 g/mol
LogP4.07
Rot. Bonds5

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

1-benzyl-3-(1-benzyl-4-chloropyrazol-3-yl)thiourea (PubChem CID 19399484) has the molecular formula C18H17ClN4S and a molecular weight of 356.88 g/mol. Its IUPAC name is 1-benzyl-3-(1-benzyl-4-chloropyrazol-3-yl)thiourea.

Molecular Properties

Compound Name1-benzyl-3-(1-benzyl-4-chloropyrazol-3-yl)thiourea
PubChem CID19399484
Molecular FormulaC18H17ClN4S
Molecular Weight356.88 g/mol
Exact Mass356.09
IUPAC Name1-benzyl-3-(1-benzyl-4-chloropyrazol-3-yl)thiourea
SMILESS=C(NCc1ccccc1)Nc1nn(Cc2ccccc2)cc1Cl
InChIInChI=1S/C18H17ClN4S/c19-16-13-23(12-15-9-5-2-6-10-15)22-17(16)21-18(24)20-11-14-7-3-1-4-8-14/h1-10,13H,11-12H2,(H2,20,21,22,24)
InChIKeyKQANOOYOGCPIQA-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'}

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Related Compounds

1-(1-benzyl-4-chloropyrazol-3-yl)-3-phenylthiourea
CID 19399488
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-(2-methylphenyl)thiourea
CID 19399501
1-[4-chloro-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-[(4-chlorophenyl)methyl]thiourea
CID 2211450
1-[4-chloro-1-[(3-fluorophenyl)methyl]pyrazol-3-yl]-3-phenylthiourea
CID 19401206
1-[4-chloro-1-[(3-fluorophenyl)methyl]pyrazol-3-yl]-3-[(1-ethylpyrazol-4-yl)methyl]thiourea
CID 19401246
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-[(3-fluorophenyl)methyl]pyrazol-3-yl]-3-methylthiourea
CID 19401233
1-[4-chloro-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-naphthalen-1-ylthiourea
CID 19399245
1-[4-chloro-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-methylthiourea
CID 19397242

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(1-benzyl-4-chloropyrazol-3-yl)thiourea?
The IUPAC name of 1-benzyl-3-(1-benzyl-4-chloropyrazol-3-yl)thiourea (CID 19399484) is 1-benzyl-3-(1-benzyl-4-chloropyrazol-3-yl)thiourea.
What is the SMILES notation for 1-benzyl-3-(1-benzyl-4-chloropyrazol-3-yl)thiourea?
The canonical SMILES for 1-benzyl-3-(1-benzyl-4-chloropyrazol-3-yl)thiourea is S=C(NCc1ccccc1)Nc1nn(Cc2ccccc2)cc1Cl.
What is the InChIKey of 1-benzyl-3-(1-benzyl-4-chloropyrazol-3-yl)thiourea?
The InChIKey is KQANOOYOGCPIQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN4S/c19-16-13-23(12-15-9-5-2-6-10-15)22-17(16)21-18(24)20-11-14-7-3-1-4-8-14/h1-10,13H,11-12H2,(H2,20,21,22,24).
What are the key properties of 1-benzyl-3-(1-benzyl-4-chloropyrazol-3-yl)thiourea?
1-benzyl-3-(1-benzyl-4-chloropyrazol-3-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-benzyl-4-chloropyrazol-3-yl)thiourea is sourced from PubChem (CID 19399484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).