N-[(4-carbamothioylphenyl)methyl]-1H-pyrazole-5-carboxamide

C12H12N4OS — CID 63080309

IUPACN-[(4-carbamothioylphenyl)methyl]-1H-pyrazole-5-carboxamide
SMILESNC(=S)c1ccc(CNC(=O)c2ccn[nH]2)cc1
InChIInChI=1S/C12H12N4OS/c13-11(18)9-3-1-8(2-4-9)7-14-12(17)10-5-6-15-16-10/h1-6H,7H2,(H2,13,18)(H,14,17)(H,15,16)
InChIKeyYBEILAOYYZMNKS-UHFFFAOYSA-N
MW260.32 g/mol
LogP0.97
Rot. Bonds4

About N-[(4-carbamothioylphenyl)methyl]-1H-pyrazole-5-carboxamide

N-[(4-carbamothioylphenyl)methyl]-1H-pyrazole-5-carboxamide (PubChem CID 63080309) has the molecular formula C12H12N4OS and a molecular weight of 260.32 g/mol. Its IUPAC name is N-[(4-carbamothioylphenyl)methyl]-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[(4-carbamothioylphenyl)methyl]-1H-pyrazole-5-carboxamide
PubChem CID63080309
Molecular FormulaC12H12N4OS
Molecular Weight260.32 g/mol
Exact Mass260.07
IUPAC NameN-[(4-carbamothioylphenyl)methyl]-1H-pyrazole-5-carboxamide
SMILESNC(=S)c1ccc(CNC(=O)c2ccn[nH]2)cc1
InChIInChI=1S/C12H12N4OS/c13-11(18)9-3-1-8(2-4-9)7-14-12(17)10-5-6-15-16-10/h1-6H,7H2,(H2,13,18)(H,14,17)(H,15,16)
InChIKeyYBEILAOYYZMNKS-UHFFFAOYSA-N
XLogP0.97
TPSA83.80 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.32
LogP ≤ 50.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[(4-carbamothioylphenyl)methyl]-1H-pyrazole-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[[4-(chloromethyl)phenyl]methyl]-1H-pyrazole-5-carboxamide
CID 107233397
N-(1H-pyrazol-4-ylmethyl)-1H-pyrazole-5-carboxamide
CID 60967720
N-[(4-carbamothioylphenyl)methyl]-3,4-dichlorobenzamide
CID 62311218
N-[(4-carbamothioylphenyl)methyl]-3-chloropyridine-4-carboxamide
CID 66462420
4-carbamothioyl-N-(1H-pyrazol-4-ylmethyl)benzamide
CID 54982080
N-[(4-carbamothioylphenyl)methyl]-1,3-thiazole-4-carboxamide
CID 63022697
N-[(4-carbamothioylphenyl)methyl]-2-(4-methylphenyl)acetamide
CID 62309630
N-[(4-carbamothioylphenyl)methyl]-2-(4-chlorophenyl)acetamide
CID 62309826
N-(2H-triazol-4-ylmethyl)-1H-pyrazole-5-carboxamide
CID 130942246
N-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-1H-pyrazole-5-carboxamide
CID 60508500
4-bromo-N-[(4-carbamothioylphenyl)methyl]-2-methylbenzamide
CID 62310631
N-[(4-carbamothioylphenyl)methyl]-2,2-dimethylpropanamide
CID 62309629

Frequently Asked Questions

What is the IUPAC name of N-[(4-carbamothioylphenyl)methyl]-1H-pyrazole-5-carboxamide?
The IUPAC name of N-[(4-carbamothioylphenyl)methyl]-1H-pyrazole-5-carboxamide (CID 63080309) is N-[(4-carbamothioylphenyl)methyl]-1H-pyrazole-5-carboxamide.
What is the SMILES notation for N-[(4-carbamothioylphenyl)methyl]-1H-pyrazole-5-carboxamide?
The canonical SMILES for N-[(4-carbamothioylphenyl)methyl]-1H-pyrazole-5-carboxamide is NC(=S)c1ccc(CNC(=O)c2ccn[nH]2)cc1.
What is the InChIKey of N-[(4-carbamothioylphenyl)methyl]-1H-pyrazole-5-carboxamide?
The InChIKey is YBEILAOYYZMNKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4OS/c13-11(18)9-3-1-8(2-4-9)7-14-12(17)10-5-6-15-16-10/h1-6H,7H2,(H2,13,18)(H,14,17)(H,15,16).
What are the key properties of N-[(4-carbamothioylphenyl)methyl]-1H-pyrazole-5-carboxamide?
N-[(4-carbamothioylphenyl)methyl]-1H-pyrazole-5-carboxamide has a molecular weight of 260.32 g/mol, XLogP of 0.97, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-carbamothioylphenyl)methyl]-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 63080309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).