N-[4-(2-amino-2-sulfanylideneethyl)phenyl]-2,5-dimethylpyrazole-3-carboxamide

C14H16N4OS — CID 66128409

IUPACN-[4-(2-amino-2-sulfanylideneethyl)phenyl]-2,5-dimethylpyrazole-3-carboxamide
SMILESCc1cc(C(=O)Nc2ccc(CC(N)=S)cc2)n(C)n1
InChIInChI=1S/C14H16N4OS/c1-9-7-12(18(2)17-9)14(19)16-11-5-3-10(4-6-11)8-13(15)20/h3-7H,8H2,1-2H3,(H2,15,20)(H,16,19)
InChIKeyLYKSCWILMHLFRS-UHFFFAOYSA-N
MW288.38 g/mol
LogP1.81
Rot. Bonds4

About N-[4-(2-amino-2-sulfanylideneethyl)phenyl]-2,5-dimethylpyrazole-3-carboxamide

N-[4-(2-amino-2-sulfanylideneethyl)phenyl]-2,5-dimethylpyrazole-3-carboxamide (PubChem CID 66128409) has the molecular formula C14H16N4OS and a molecular weight of 288.38 g/mol. Its IUPAC name is N-[4-(2-amino-2-sulfanylideneethyl)phenyl]-2,5-dimethylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[4-(2-amino-2-sulfanylideneethyl)phenyl]-2,5-dimethylpyrazole-3-carboxamide
PubChem CID66128409
Molecular FormulaC14H16N4OS
Molecular Weight288.38 g/mol
Exact Mass288.10
IUPAC NameN-[4-(2-amino-2-sulfanylideneethyl)phenyl]-2,5-dimethylpyrazole-3-carboxamide
SMILESCc1cc(C(=O)Nc2ccc(CC(N)=S)cc2)n(C)n1
InChIInChI=1S/C14H16N4OS/c1-9-7-12(18(2)17-9)14(19)16-11-5-3-10(4-6-11)8-13(15)20/h3-7H,8H2,1-2H3,(H2,15,20)(H,16,19)
InChIKeyLYKSCWILMHLFRS-UHFFFAOYSA-N
XLogP1.81
TPSA72.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.38
LogP ≤ 51.81
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

N-[4-(bromomethyl)phenyl]-2,5-dimethylpyrazole-3-carboxamide
CID 114310907
N-(4-tert-butylphenyl)-2,5-dimethylpyrazole-3-carboxamide
CID 110685894
N-[4-(2-amino-2-sulfanylideneethyl)phenyl]-2-methylpyridine-4-carboxamide
CID 106753009
N-(3,4-dimethylphenyl)-2,5-dimethylpyrazole-3-carboxamide
CID 110685886
4-[(2,5-dimethylpyrazole-3-carbonyl)amino]benzenesulfonyl chloride
CID 66128613
3-[4-(2-amino-2-sulfanylideneethyl)phenyl]-1,1-dimethylurea
CID 79154739
2,5-dimethyl-N-[4-(trifluoromethoxy)phenyl]pyrazole-3-carboxamide
CID 19481229
4-[(2,5-dimethylpyrazole-3-carbonyl)amino]-2-fluorobenzoic acid
CID 103791549
2,5-dimethyl-N-[4-(1H-pyrazol-5-yl)phenyl]pyrazole-3-carboxamide
CID 61069082
N-[3-(chloromethyl)phenyl]-2,5-dimethylpyrazole-3-carboxamide
CID 114293272
N-(6-fluoro-3-pyridinyl)-2,5-dimethylpyrazole-3-carboxamide
CID 103789986
N-[4-(cyclopropylcarbamoyl)phenyl]-2,5-dimethylpyrazole-3-carboxamide
CID 87024230

Frequently Asked Questions

What is the IUPAC name of N-[4-(2-amino-2-sulfanylideneethyl)phenyl]-2,5-dimethylpyrazole-3-carboxamide?
The IUPAC name of N-[4-(2-amino-2-sulfanylideneethyl)phenyl]-2,5-dimethylpyrazole-3-carboxamide (CID 66128409) is N-[4-(2-amino-2-sulfanylideneethyl)phenyl]-2,5-dimethylpyrazole-3-carboxamide.
What is the SMILES notation for N-[4-(2-amino-2-sulfanylideneethyl)phenyl]-2,5-dimethylpyrazole-3-carboxamide?
The canonical SMILES for N-[4-(2-amino-2-sulfanylideneethyl)phenyl]-2,5-dimethylpyrazole-3-carboxamide is Cc1cc(C(=O)Nc2ccc(CC(N)=S)cc2)n(C)n1.
What is the InChIKey of N-[4-(2-amino-2-sulfanylideneethyl)phenyl]-2,5-dimethylpyrazole-3-carboxamide?
The InChIKey is LYKSCWILMHLFRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4OS/c1-9-7-12(18(2)17-9)14(19)16-11-5-3-10(4-6-11)8-13(15)20/h3-7H,8H2,1-2H3,(H2,15,20)(H,16,19).
What are the key properties of N-[4-(2-amino-2-sulfanylideneethyl)phenyl]-2,5-dimethylpyrazole-3-carboxamide?
N-[4-(2-amino-2-sulfanylideneethyl)phenyl]-2,5-dimethylpyrazole-3-carboxamide has a molecular weight of 288.38 g/mol, XLogP of 1.81, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-amino-2-sulfanylideneethyl)phenyl]-2,5-dimethylpyrazole-3-carboxamide is sourced from PubChem (CID 66128409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).