1-[1-[(3-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-propylthiourea

C15H19ClN4S — CID 19403536

IUPAC1-[1-[(3-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-propylthiourea
SMILESCCCNC(=S)Nc1cc(C)n(Cc2cccc(Cl)c2)n1
InChIInChI=1S/C15H19ClN4S/c1-3-7-17-15(21)18-14-8-11(2)20(19-14)10-12-5-4-6-13(16)9-12/h4-6,8-9H,3,7,10H2,1-2H3,(H2,17,18,19,21)
InChIKeyHOUAKKKPLQCOCF-UHFFFAOYSA-N
MW322.87 g/mol
LogP3.59
Rot. Bonds5

About 1-[1-[(3-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-propylthiourea

1-[1-[(3-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-propylthiourea (PubChem CID 19403536) has the molecular formula C15H19ClN4S and a molecular weight of 322.87 g/mol. Its IUPAC name is 1-[1-[(3-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-propylthiourea.

Molecular Properties

Compound Name1-[1-[(3-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-propylthiourea
PubChem CID19403536
Molecular FormulaC15H19ClN4S
Molecular Weight322.87 g/mol
Exact Mass322.10
IUPAC Name1-[1-[(3-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-propylthiourea
SMILESCCCNC(=S)Nc1cc(C)n(Cc2cccc(Cl)c2)n1
InChIInChI=1S/C15H19ClN4S/c1-3-7-17-15(21)18-14-8-11(2)20(19-14)10-12-5-4-6-13(16)9-12/h4-6,8-9H,3,7,10H2,1-2H3,(H2,17,18,19,21)
InChIKeyHOUAKKKPLQCOCF-UHFFFAOYSA-N
XLogP3.59
TPSA41.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.87
LogP ≤ 53.59
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-[(3-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-(2-phenylethyl)thiourea
CID 19403517
N-[1-[(3-chlorophenyl)methyl]-5-methylpyrazol-3-yl]acetamide
CID 19337089
1-(1-benzyl-5-methylpyrazol-3-yl)-3-(2-phenylethyl)thiourea
CID 19403651
1-[1-[(3-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-[1-[(2,4-dichlorophenyl)methyl]pyrazol-4-yl]thiourea
CID 19403561
N-[1-[(3-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-3,4-dimethylbenzamide
CID 19411607
1-benzyl-3-[1-[(3,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]thiourea
CID 19405608
N-[1-[(3-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-1-ethylpyrazole-3-carboxamide
CID 19411385
N-[1-[(3-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-fluorobenzamide
CID 19411471
methyl 4-[[1-[(3-chlorophenyl)methyl]-5-methylpyrazol-3-yl]carbamoyl]benzoate
CID 19411591
1-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-3-[1-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]thiourea
CID 19403479
1-butan-2-yl-3-[1-[(4-chlorophenyl)methyl]-5-methylpyrazol-3-yl]thiourea
CID 19393273
N-[1-[(3-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-1-methylsulfonylpiperidine-4-carboxamide
CID 19411665

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(3-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-propylthiourea?
The IUPAC name of 1-[1-[(3-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-propylthiourea (CID 19403536) is 1-[1-[(3-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-propylthiourea.
What is the SMILES notation for 1-[1-[(3-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-propylthiourea?
The canonical SMILES for 1-[1-[(3-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-propylthiourea is CCCNC(=S)Nc1cc(C)n(Cc2cccc(Cl)c2)n1.
What is the InChIKey of 1-[1-[(3-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-propylthiourea?
The InChIKey is HOUAKKKPLQCOCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN4S/c1-3-7-17-15(21)18-14-8-11(2)20(19-14)10-12-5-4-6-13(16)9-12/h4-6,8-9H,3,7,10H2,1-2H3,(H2,17,18,19,21).
What are the key properties of 1-[1-[(3-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-propylthiourea?
1-[1-[(3-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-propylthiourea has a molecular weight of 322.87 g/mol, XLogP of 3.59, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(3-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-propylthiourea is sourced from PubChem (CID 19403536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).