1,5-dimethyl-N-(phenylcarbamothioyl)pyrazole-3-carboxamide

C13H14N4OS — CID 174530677

IUPAC1,5-dimethyl-N-(phenylcarbamothioyl)pyrazole-3-carboxamide
SMILESCc1cc(C(=O)NC(=S)Nc2ccccc2)nn1C
InChIInChI=1S/C13H14N4OS/c1-9-8-11(16-17(9)2)12(18)15-13(19)14-10-6-4-3-5-7-10/h3-8H,1-2H3,(H2,14,15,18,19)
InChIKeyDOWYKHIXHGBQHH-UHFFFAOYSA-N
MW274.35 g/mol
LogP1.86
Rot. Bonds2

About 1,5-dimethyl-N-(phenylcarbamothioyl)pyrazole-3-carboxamide

1,5-dimethyl-N-(phenylcarbamothioyl)pyrazole-3-carboxamide (PubChem CID 174530677) has the molecular formula C13H14N4OS and a molecular weight of 274.35 g/mol. Its IUPAC name is 1,5-dimethyl-N-(phenylcarbamothioyl)pyrazole-3-carboxamide.

Molecular Properties

Compound Name1,5-dimethyl-N-(phenylcarbamothioyl)pyrazole-3-carboxamide
PubChem CID174530677
Molecular FormulaC13H14N4OS
Molecular Weight274.35 g/mol
Exact Mass274.09
IUPAC Name1,5-dimethyl-N-(phenylcarbamothioyl)pyrazole-3-carboxamide
SMILESCc1cc(C(=O)NC(=S)Nc2ccccc2)nn1C
InChIInChI=1S/C13H14N4OS/c1-9-8-11(16-17(9)2)12(18)15-13(19)14-10-6-4-3-5-7-10/h3-8H,1-2H3,(H2,14,15,18,19)
InChIKeyDOWYKHIXHGBQHH-UHFFFAOYSA-N
XLogP1.86
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.35
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[(1,5-dimethylpyrazole-3-carbonyl)amino]benzoic acid
CID 113263077
N-(3-methoxyphenyl)-1,5-dimethylpyrazole-3-carboxamide
CID 19279593
N-[4-(dimethylamino)phenyl]-1,5-dimethylpyrazole-3-carboxamide
CID 110685819
1,5-dimethyl-N-(2-propan-2-ylphenyl)pyrazole-3-carboxamide
CID 110685790
5-methyl-N-phenyl-1-propan-2-ylpyrazole-3-carboxamide
CID 110681605
N-(2-tert-butylphenyl)-1,5-dimethylpyrazole-3-carboxamide
CID 110858370
N-(2-benzylphenyl)-1,5-dimethylpyrazole-3-carboxamide
CID 35324488
N-(3,5-difluorophenyl)-1,5-dimethylpyrazole-3-carboxamide
CID 163344155
N-(3-hydroxy-4-methylphenyl)-1,5-dimethylpyrazole-3-carboxamide
CID 113290195
N-[3-(ethylaminomethyl)phenyl]-1,5-dimethylpyrazole-3-carboxamide
CID 119438262
(2S)-2-[(1,5-dimethylpyrazole-3-carbonyl)amino]-3-phenylpropanoic acid
CID 119366410
N-(4-bromo-3-methylphenyl)-1,5-dimethylpyrazole-3-carboxamide
CID 110685830

Frequently Asked Questions

What is the IUPAC name of 1,5-dimethyl-N-(phenylcarbamothioyl)pyrazole-3-carboxamide?
The IUPAC name of 1,5-dimethyl-N-(phenylcarbamothioyl)pyrazole-3-carboxamide (CID 174530677) is 1,5-dimethyl-N-(phenylcarbamothioyl)pyrazole-3-carboxamide.
What is the SMILES notation for 1,5-dimethyl-N-(phenylcarbamothioyl)pyrazole-3-carboxamide?
The canonical SMILES for 1,5-dimethyl-N-(phenylcarbamothioyl)pyrazole-3-carboxamide is Cc1cc(C(=O)NC(=S)Nc2ccccc2)nn1C.
What is the InChIKey of 1,5-dimethyl-N-(phenylcarbamothioyl)pyrazole-3-carboxamide?
The InChIKey is DOWYKHIXHGBQHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4OS/c1-9-8-11(16-17(9)2)12(18)15-13(19)14-10-6-4-3-5-7-10/h3-8H,1-2H3,(H2,14,15,18,19).
What are the key properties of 1,5-dimethyl-N-(phenylcarbamothioyl)pyrazole-3-carboxamide?
1,5-dimethyl-N-(phenylcarbamothioyl)pyrazole-3-carboxamide has a molecular weight of 274.35 g/mol, XLogP of 1.86, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-dimethyl-N-(phenylcarbamothioyl)pyrazole-3-carboxamide is sourced from PubChem (CID 174530677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).