1-(3-chlorophenyl)-3-[3-(4-methylpyrazol-1-yl)propanoylamino]thiourea

C14H16ClN5OS — CID 842961

IUPAC1-(3-chlorophenyl)-3-[3-(4-methylpyrazol-1-yl)propanoylamino]thiourea
SMILESCc1cnn(CCC(=O)NNC(=S)Nc2cccc(Cl)c2)c1
InChIInChI=1S/C14H16ClN5OS/c1-10-8-16-20(9-10)6-5-13(21)18-19-14(22)17-12-4-2-3-11(15)7-12/h2-4,7-9H,5-6H2,1H3,(H,18,21)(H2,17,19,22)
InChIKeyONWHTXNSBCDJQY-UHFFFAOYSA-N
MW337.84 g/mol
LogP2.25
Rot. Bonds4

About 1-(3-chlorophenyl)-3-[3-(4-methylpyrazol-1-yl)propanoylamino]thiourea

1-(3-chlorophenyl)-3-[3-(4-methylpyrazol-1-yl)propanoylamino]thiourea (PubChem CID 842961) has the molecular formula C14H16ClN5OS and a molecular weight of 337.84 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-3-[3-(4-methylpyrazol-1-yl)propanoylamino]thiourea.

Molecular Properties

Compound Name1-(3-chlorophenyl)-3-[3-(4-methylpyrazol-1-yl)propanoylamino]thiourea
PubChem CID842961
Molecular FormulaC14H16ClN5OS
Molecular Weight337.84 g/mol
Exact Mass337.08
IUPAC Name1-(3-chlorophenyl)-3-[3-(4-methylpyrazol-1-yl)propanoylamino]thiourea
SMILESCc1cnn(CCC(=O)NNC(=S)Nc2cccc(Cl)c2)c1
InChIInChI=1S/C14H16ClN5OS/c1-10-8-16-20(9-10)6-5-13(21)18-19-14(22)17-12-4-2-3-11(15)7-12/h2-4,7-9H,5-6H2,1H3,(H,18,21)(H2,17,19,22)
InChIKeyONWHTXNSBCDJQY-UHFFFAOYSA-N
XLogP2.25
TPSA70.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.84
LogP ≤ 52.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-chloro-1-methyl-1H-pyrazol-3-yl)carbonyl]-N-(3-chlorophenyl)hydrazinecarbothioamide
CID 842815
2-[(1,3-dimethyl-1H-pyrazol-4-yl)carbonyl]-N-phenylhydrazinecarbothioamide
CID 842923
N-(4-fluorophenyl)-2-[3-(4-methyl-1H-pyrazol-1-yl)propanoyl]hydrazinecarbothioamide
CID 842925
N-(4-chlorophenyl)-2-[(1,3-dimethyl-1H-pyrazol-4-yl)carbonyl]hydrazinecarbothioamide
CID 842692
N-(3-methylphenyl)-2-[3-(4-methyl-1H-pyrazol-1-yl)propanoyl]hydrazinecarbothioamide
CID 842941
2-[3-(4-methyl-1H-pyrazol-1-yl)propanoyl]-N-phenylhydrazinecarbothioamide
CID 842990
N-(4-methylphenyl)-2-[3-(4-methyl-1H-pyrazol-1-yl)propanoyl]hydrazinecarbothioamide
CID 842997
N-(3-chlorophenyl)-2-{[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]acetyl}hydrazinecarbothioamide
CID 1000430
N-[(4-chlorophenyl)carbamothioyl]-1-methylpyrazole-4-carboxamide
CID 56676431
2-[[(3-Chlorophenyl)carbamoylamino]methyl]-3-(1-methylpyrazol-4-yl)propanamide
CID 71908247
1-[(5-Amino-1-phenylpyrazole-4-carbonyl)amino]-3-(4-chlorophenyl)thiourea
CID 2813631
1-(3-chloro-4-fluorophenyl)-3-[3-(4-methyl-1H-pyrazol-1-yl)propyl]urea
CID 2208308

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-3-[3-(4-methylpyrazol-1-yl)propanoylamino]thiourea?
The IUPAC name of 1-(3-chlorophenyl)-3-[3-(4-methylpyrazol-1-yl)propanoylamino]thiourea (CID 842961) is 1-(3-chlorophenyl)-3-[3-(4-methylpyrazol-1-yl)propanoylamino]thiourea.
What is the SMILES notation for 1-(3-chlorophenyl)-3-[3-(4-methylpyrazol-1-yl)propanoylamino]thiourea?
The canonical SMILES for 1-(3-chlorophenyl)-3-[3-(4-methylpyrazol-1-yl)propanoylamino]thiourea is Cc1cnn(CCC(=O)NNC(=S)Nc2cccc(Cl)c2)c1.
What is the InChIKey of 1-(3-chlorophenyl)-3-[3-(4-methylpyrazol-1-yl)propanoylamino]thiourea?
The InChIKey is ONWHTXNSBCDJQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN5OS/c1-10-8-16-20(9-10)6-5-13(21)18-19-14(22)17-12-4-2-3-11(15)7-12/h2-4,7-9H,5-6H2,1H3,(H,18,21)(H2,17,19,22).
What are the key properties of 1-(3-chlorophenyl)-3-[3-(4-methylpyrazol-1-yl)propanoylamino]thiourea?
1-(3-chlorophenyl)-3-[3-(4-methylpyrazol-1-yl)propanoylamino]thiourea has a molecular weight of 337.84 g/mol, XLogP of 2.25, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-3-[3-(4-methylpyrazol-1-yl)propanoylamino]thiourea is sourced from PubChem (CID 842961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).