4-carbamothioyl-N-(1H-pyrazol-4-ylmethyl)benzamide

C12H12N4OS — CID 54982080

IUPAC4-carbamothioyl-N-(1H-pyrazol-4-ylmethyl)benzamide
SMILESNC(=S)c1ccc(C(=O)NCc2cn[nH]c2)cc1
InChIInChI=1S/C12H12N4OS/c13-11(18)9-1-3-10(4-2-9)12(17)14-5-8-6-15-16-7-8/h1-4,6-7H,5H2,(H2,13,18)(H,14,17)(H,15,16)
InChIKeyPNTKXHXZOSGMJP-UHFFFAOYSA-N
MW260.32 g/mol
LogP0.97
Rot. Bonds4

About 4-carbamothioyl-N-(1H-pyrazol-4-ylmethyl)benzamide

4-carbamothioyl-N-(1H-pyrazol-4-ylmethyl)benzamide (PubChem CID 54982080) has the molecular formula C12H12N4OS and a molecular weight of 260.32 g/mol. Its IUPAC name is 4-carbamothioyl-N-(1H-pyrazol-4-ylmethyl)benzamide.

Molecular Properties

Compound Name4-carbamothioyl-N-(1H-pyrazol-4-ylmethyl)benzamide
PubChem CID54982080
Molecular FormulaC12H12N4OS
Molecular Weight260.32 g/mol
Exact Mass260.07
IUPAC Name4-carbamothioyl-N-(1H-pyrazol-4-ylmethyl)benzamide
SMILESNC(=S)c1ccc(C(=O)NCc2cn[nH]c2)cc1
InChIInChI=1S/C12H12N4OS/c13-11(18)9-1-3-10(4-2-9)12(17)14-5-8-6-15-16-7-8/h1-4,6-7H,5H2,(H2,13,18)(H,14,17)(H,15,16)
InChIKeyPNTKXHXZOSGMJP-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'}

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Related Compounds

4-methyl-N-(1H-pyrazol-4-ylmethyl)benzamide
CID 60736168
N-(1H-pyrazol-4-ylmethyl)pyridine-4-carboxamide
CID 60755457
4-butyl-N-(1H-pyrazol-4-ylmethyl)benzamide
CID 60735788
3,5-diamino-N-(1H-pyrazol-4-ylmethyl)benzamide
CID 61138669
4-(3-hydroxyprop-1-ynyl)-N-(1H-pyrazol-4-ylmethyl)benzamide
CID 54982374
3-bromo-4-methoxy-N-(1H-pyrazol-4-ylmethyl)benzamide
CID 60735936
3-amino-4-methoxy-N-(1H-pyrazol-4-ylmethyl)benzamide
CID 61139806
4-amino-3,5-difluoro-N-(1H-pyrazol-4-ylmethyl)benzamide
CID 63185938
N-(1H-pyrazol-4-ylmethyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
CID 60735915
3,4,5-trifluoro-N-(1H-pyrazol-4-ylmethyl)benzamide
CID 63186396
N-(1H-pyrazol-4-ylmethyl)-1H-pyrazole-5-carboxamide
CID 60967720
4-hydrazinyl-3-nitro-N-(1H-pyrazol-4-ylmethyl)benzamide
CID 62242235

Frequently Asked Questions

What is the IUPAC name of 4-carbamothioyl-N-(1H-pyrazol-4-ylmethyl)benzamide?
The IUPAC name of 4-carbamothioyl-N-(1H-pyrazol-4-ylmethyl)benzamide (CID 54982080) is 4-carbamothioyl-N-(1H-pyrazol-4-ylmethyl)benzamide.
What is the SMILES notation for 4-carbamothioyl-N-(1H-pyrazol-4-ylmethyl)benzamide?
The canonical SMILES for 4-carbamothioyl-N-(1H-pyrazol-4-ylmethyl)benzamide is NC(=S)c1ccc(C(=O)NCc2cn[nH]c2)cc1.
What is the InChIKey of 4-carbamothioyl-N-(1H-pyrazol-4-ylmethyl)benzamide?
The InChIKey is PNTKXHXZOSGMJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4OS/c13-11(18)9-1-3-10(4-2-9)12(17)14-5-8-6-15-16-7-8/h1-4,6-7H,5H2,(H2,13,18)(H,14,17)(H,15,16).
What are the key properties of 4-carbamothioyl-N-(1H-pyrazol-4-ylmethyl)benzamide?
4-carbamothioyl-N-(1H-pyrazol-4-ylmethyl)benzamide 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 4-carbamothioyl-N-(1H-pyrazol-4-ylmethyl)benzamide is sourced from PubChem (CID 54982080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).