N-(3-carbamothioylphenyl)-1,3-dimethylpyrazole-4-carboxamide

C13H14N4OS — CID 102801518

IUPACN-(3-carbamothioylphenyl)-1,3-dimethylpyrazole-4-carboxamide
SMILESCc1nn(C)cc1C(=O)Nc1cccc(C(N)=S)c1
InChIInChI=1S/C13H14N4OS/c1-8-11(7-17(2)16-8)13(18)15-10-5-3-4-9(6-10)12(14)19/h3-7H,1-2H3,(H2,14,19)(H,15,18)
InChIKeyOLWNDTHQEUIJNL-UHFFFAOYSA-N
MW274.35 g/mol
LogP1.62
Rot. Bonds3

About N-(3-carbamothioylphenyl)-1,3-dimethylpyrazole-4-carboxamide

N-(3-carbamothioylphenyl)-1,3-dimethylpyrazole-4-carboxamide (PubChem CID 102801518) has the molecular formula C13H14N4OS and a molecular weight of 274.35 g/mol. Its IUPAC name is N-(3-carbamothioylphenyl)-1,3-dimethylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-(3-carbamothioylphenyl)-1,3-dimethylpyrazole-4-carboxamide
PubChem CID102801518
Molecular FormulaC13H14N4OS
Molecular Weight274.35 g/mol
Exact Mass274.09
IUPAC NameN-(3-carbamothioylphenyl)-1,3-dimethylpyrazole-4-carboxamide
SMILESCc1nn(C)cc1C(=O)Nc1cccc(C(N)=S)c1
InChIInChI=1S/C13H14N4OS/c1-8-11(7-17(2)16-8)13(18)15-10-5-3-4-9(6-10)12(14)19/h3-7H,1-2H3,(H2,14,19)(H,15,18)
InChIKeyOLWNDTHQEUIJNL-UHFFFAOYSA-N
XLogP1.62
TPSA72.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.35
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-(3-carbamothioylphenyl)-1,3-dimethylpyrazole-4-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-(3-tert-butylphenyl)-1,3-dimethylpyrazole-4-carboxamide
CID 158670361
N-(3-carbamothioylphenyl)-1,3,5-trimethylpyrazole-4-carboxamide
CID 28742889
N-(3-carbamothioylphenyl)-1-methylimidazole-4-carboxamide
CID 107972144
N-(3-carbamothioylphenyl)-3-ethyl-1-methylpyrazole-5-carboxamide
CID 66119749
3-N,4-N-bis(3-acetylphenyl)-1-methylpyrazole-3,4-dicarboxamide
CID 29097609
N-(3,4-dimethoxyphenyl)-1,3-dimethylpyrazole-4-carboxamide
CID 45285321
N-(3-carbamothioylphenyl)-3,5-dimethylbenzamide
CID 24707336
N-[3-[1-(ethylamino)ethyl]phenyl]-1,3-dimethylpyrazole-4-carboxamide
CID 102801384
N-[(4-carbamothioylphenyl)methyl]-1,3-dimethylpyrazole-4-carboxamide
CID 102801548
N-(4-hydroxyphenyl)-1,3-dimethylpyrazole-4-carboxamide
CID 45285310
3-carbamothioyl-N-(3-carbamoylphenyl)benzamide
CID 107811391
N-(3-carbamothioylphenyl)-2-methylpyridine-4-carboxamide
CID 106752978

Frequently Asked Questions

What is the IUPAC name of N-(3-carbamothioylphenyl)-1,3-dimethylpyrazole-4-carboxamide?
The IUPAC name of N-(3-carbamothioylphenyl)-1,3-dimethylpyrazole-4-carboxamide (CID 102801518) is N-(3-carbamothioylphenyl)-1,3-dimethylpyrazole-4-carboxamide.
What is the SMILES notation for N-(3-carbamothioylphenyl)-1,3-dimethylpyrazole-4-carboxamide?
The canonical SMILES for N-(3-carbamothioylphenyl)-1,3-dimethylpyrazole-4-carboxamide is Cc1nn(C)cc1C(=O)Nc1cccc(C(N)=S)c1.
What is the InChIKey of N-(3-carbamothioylphenyl)-1,3-dimethylpyrazole-4-carboxamide?
The InChIKey is OLWNDTHQEUIJNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4OS/c1-8-11(7-17(2)16-8)13(18)15-10-5-3-4-9(6-10)12(14)19/h3-7H,1-2H3,(H2,14,19)(H,15,18).
What are the key properties of N-(3-carbamothioylphenyl)-1,3-dimethylpyrazole-4-carboxamide?
N-(3-carbamothioylphenyl)-1,3-dimethylpyrazole-4-carboxamide has a molecular weight of 274.35 g/mol, XLogP of 1.62, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-carbamothioylphenyl)-1,3-dimethylpyrazole-4-carboxamide is sourced from PubChem (CID 102801518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).