4-[(3-chloro-4-methylphenyl)carbamothioylamino]-1-ethylpyrazole-5-carboxamide

C14H16ClN5OS — CID 17270322

IUPAC4-[(3-chloro-4-methylphenyl)carbamothioylamino]-1-ethylpyrazole-5-carboxamide
SMILESCCn1ncc(NC(=S)Nc2ccc(C)c(Cl)c2)c1C(N)=O
InChIInChI=1S/C14H16ClN5OS/c1-3-20-12(13(16)21)11(7-17-20)19-14(22)18-9-5-4-8(2)10(15)6-9/h4-7H,3H2,1-2H3,(H2,16,21)(H2,18,19,22)
InChIKeyLERKQEPENFUQNJ-UHFFFAOYSA-N
MW337.84 g/mol
LogP2.77
Rot. Bonds4

About 4-[(3-chloro-4-methylphenyl)carbamothioylamino]-1-ethylpyrazole-5-carboxamide

4-[(3-chloro-4-methylphenyl)carbamothioylamino]-1-ethylpyrazole-5-carboxamide (PubChem CID 17270322) has the molecular formula C14H16ClN5OS and a molecular weight of 337.84 g/mol. Its IUPAC name is 4-[(3-chloro-4-methylphenyl)carbamothioylamino]-1-ethylpyrazole-5-carboxamide.

Molecular Properties

Compound Name4-[(3-chloro-4-methylphenyl)carbamothioylamino]-1-ethylpyrazole-5-carboxamide
PubChem CID17270322
Molecular FormulaC14H16ClN5OS
Molecular Weight337.84 g/mol
Exact Mass337.08
IUPAC Name4-[(3-chloro-4-methylphenyl)carbamothioylamino]-1-ethylpyrazole-5-carboxamide
SMILESCCn1ncc(NC(=S)Nc2ccc(C)c(Cl)c2)c1C(N)=O
InChIInChI=1S/C14H16ClN5OS/c1-3-20-12(13(16)21)11(7-17-20)19-14(22)18-9-5-4-8(2)10(15)6-9/h4-7H,3H2,1-2H3,(H2,16,21)(H2,18,19,22)
InChIKeyLERKQEPENFUQNJ-UHFFFAOYSA-N
XLogP2.77
TPSA84.97 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 ≤ 52.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(3-chloro-4-fluorophenyl)-3-[1-ethyl-5-(morpholine-4-carbonyl)pyrazol-4-yl]thiourea
CID 19445753
3-[(3-chloro-4-methylphenyl)carbamothioylamino]benzamide
CID 53489414
4-[(4-chloro-1-ethylpyrazole-5-carbonyl)amino]-1-methylpyrazole-5-carboxamide
CID 4771010
1-(3-chloro-4-methylphenyl)-3-(4-chloro-3-methylphenyl)thiourea
CID 53489424
1-butan-2-yl-3-(3-chloro-4-methylphenyl)thiourea
CID 17263472
4-bromo-N-(3,4-dimethylphenyl)-1-ethylpyrazole-5-carboxamide
CID 892389
1-(3-chloro-4-methylphenyl)-3-[(3-ethyl-4-oxophthalazine-1-carbonyl)amino]thiourea
CID 8746174
4-amino-N-(4-bromo-3-chlorophenyl)-1-ethylpyrazole-5-carboxamide
CID 107618381
4-amino-N-(3-chloro-4-fluorophenyl)-1-ethylpyrazole-5-carboxamide
CID 65357288
1-(3-chloro-4-methylphenyl)-3-(4-sulfamoylphenyl)thiourea
CID 2212502
2-[(3,4-dichlorophenyl)carbamothioylamino]benzamide
CID 3658903
1-(3-chloro-4-methylphenyl)-3-(4-fluoro-2-methylphenyl)thiourea
CID 19679918

Frequently Asked Questions

What is the IUPAC name of 4-[(3-chloro-4-methylphenyl)carbamothioylamino]-1-ethylpyrazole-5-carboxamide?
The IUPAC name of 4-[(3-chloro-4-methylphenyl)carbamothioylamino]-1-ethylpyrazole-5-carboxamide (CID 17270322) is 4-[(3-chloro-4-methylphenyl)carbamothioylamino]-1-ethylpyrazole-5-carboxamide.
What is the SMILES notation for 4-[(3-chloro-4-methylphenyl)carbamothioylamino]-1-ethylpyrazole-5-carboxamide?
The canonical SMILES for 4-[(3-chloro-4-methylphenyl)carbamothioylamino]-1-ethylpyrazole-5-carboxamide is CCn1ncc(NC(=S)Nc2ccc(C)c(Cl)c2)c1C(N)=O.
What is the InChIKey of 4-[(3-chloro-4-methylphenyl)carbamothioylamino]-1-ethylpyrazole-5-carboxamide?
The InChIKey is LERKQEPENFUQNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN5OS/c1-3-20-12(13(16)21)11(7-17-20)19-14(22)18-9-5-4-8(2)10(15)6-9/h4-7H,3H2,1-2H3,(H2,16,21)(H2,18,19,22).
What are the key properties of 4-[(3-chloro-4-methylphenyl)carbamothioylamino]-1-ethylpyrazole-5-carboxamide?
4-[(3-chloro-4-methylphenyl)carbamothioylamino]-1-ethylpyrazole-5-carboxamide has a molecular weight of 337.84 g/mol, XLogP of 2.77, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-chloro-4-methylphenyl)carbamothioylamino]-1-ethylpyrazole-5-carboxamide is sourced from PubChem (CID 17270322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).