N-(2-carbamothioylphenyl)-1-methylpyrazole-4-carboxamide

C12H12N4OS — CID 28742886

IUPACN-(2-carbamothioylphenyl)-1-methylpyrazole-4-carboxamide
SMILESCn1cc(C(=O)Nc2ccccc2C(N)=S)cn1
InChIInChI=1S/C12H12N4OS/c1-16-7-8(6-14-16)12(17)15-10-5-3-2-4-9(10)11(13)18/h2-7H,1H3,(H2,13,18)(H,15,17)
InChIKeyBNAMMPSGDODJMR-UHFFFAOYSA-N
MW260.32 g/mol
LogP1.31
Rot. Bonds3

About N-(2-carbamothioylphenyl)-1-methylpyrazole-4-carboxamide

N-(2-carbamothioylphenyl)-1-methylpyrazole-4-carboxamide (PubChem CID 28742886) has the molecular formula C12H12N4OS and a molecular weight of 260.32 g/mol. Its IUPAC name is N-(2-carbamothioylphenyl)-1-methylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-(2-carbamothioylphenyl)-1-methylpyrazole-4-carboxamide
PubChem CID28742886
Molecular FormulaC12H12N4OS
Molecular Weight260.32 g/mol
Exact Mass260.07
IUPAC NameN-(2-carbamothioylphenyl)-1-methylpyrazole-4-carboxamide
SMILESCn1cc(C(=O)Nc2ccccc2C(N)=S)cn1
InChIInChI=1S/C12H12N4OS/c1-16-7-8(6-14-16)12(17)15-10-5-3-2-4-9(10)11(13)18/h2-7H,1H3,(H2,13,18)(H,15,17)
InChIKeyBNAMMPSGDODJMR-UHFFFAOYSA-N
XLogP1.31
TPSA72.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.32
LogP ≤ 51.31
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-(2-carbamoylphenyl)-1-methylpyrazole-4-carboxamide
CID 47011305
methyl 2-[(1-methylpyrazole-4-carbonyl)amino]benzoate
CID 43408015
N-(4-bromo-2-carbamothioylphenyl)-1-methylpyrazole-4-carboxamide
CID 82703356
N-(2-tert-butylphenyl)-1-methylpyrazole-4-carboxamide
CID 844627
2-[2-[(1-methylpyrazole-4-carbonyl)amino]phenyl]acetic acid
CID 62535911
N-[2-(methanesulfonamido)phenyl]-1-methylpyrazole-4-carboxamide
CID 35368634
N-(2-carbamothioylphenyl)-3-ethyl-1-methylpyrazole-4-carboxamide
CID 102810468
N-[2-(difluoromethylsulfanyl)phenyl]-1-methylpyrazole-4-carboxamide
CID 36670976
N-(2-benzylphenyl)-1-methylpyrazole-4-carboxamide
CID 35294770
1-methyl-N-[2-(2,4,5-trifluorophenyl)phenyl]pyrazole-4-carboxamide
CID 141207933
N-[4-fluoro-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-1-methylpyrazole-4-carboxamide
CID 82685683
N-(2-carbamoylphenyl)-1-methylpyrrole-3-carboxamide
CID 110762752

Frequently Asked Questions

What is the IUPAC name of N-(2-carbamothioylphenyl)-1-methylpyrazole-4-carboxamide?
The IUPAC name of N-(2-carbamothioylphenyl)-1-methylpyrazole-4-carboxamide (CID 28742886) is N-(2-carbamothioylphenyl)-1-methylpyrazole-4-carboxamide.
What is the SMILES notation for N-(2-carbamothioylphenyl)-1-methylpyrazole-4-carboxamide?
The canonical SMILES for N-(2-carbamothioylphenyl)-1-methylpyrazole-4-carboxamide is Cn1cc(C(=O)Nc2ccccc2C(N)=S)cn1.
What is the InChIKey of N-(2-carbamothioylphenyl)-1-methylpyrazole-4-carboxamide?
The InChIKey is BNAMMPSGDODJMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4OS/c1-16-7-8(6-14-16)12(17)15-10-5-3-2-4-9(10)11(13)18/h2-7H,1H3,(H2,13,18)(H,15,17).
What are the key properties of N-(2-carbamothioylphenyl)-1-methylpyrazole-4-carboxamide?
N-(2-carbamothioylphenyl)-1-methylpyrazole-4-carboxamide has a molecular weight of 260.32 g/mol, XLogP of 1.31, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-carbamothioylphenyl)-1-methylpyrazole-4-carboxamide is sourced from PubChem (CID 28742886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).