1-(2-carbamothioylphenyl)-N-methylpyrazole-3-carboxamide

C12H12N4OS — CID 64780767

IUPAC1-(2-carbamothioylphenyl)-N-methylpyrazole-3-carboxamide
SMILESCNC(=O)c1ccn(-c2ccccc2C(N)=S)n1
InChIInChI=1S/C12H12N4OS/c1-14-12(17)9-6-7-16(15-9)10-5-3-2-4-8(10)11(13)18/h2-7H,1H3,(H2,13,18)(H,14,17)
InChIKeyMDYSTESYUUBRGX-UHFFFAOYSA-N
MW260.32 g/mol
LogP0.87
Rot. Bonds3

About 1-(2-carbamothioylphenyl)-N-methylpyrazole-3-carboxamide

1-(2-carbamothioylphenyl)-N-methylpyrazole-3-carboxamide (PubChem CID 64780767) has the molecular formula C12H12N4OS and a molecular weight of 260.32 g/mol. Its IUPAC name is 1-(2-carbamothioylphenyl)-N-methylpyrazole-3-carboxamide.

Molecular Properties

Compound Name1-(2-carbamothioylphenyl)-N-methylpyrazole-3-carboxamide
PubChem CID64780767
Molecular FormulaC12H12N4OS
Molecular Weight260.32 g/mol
Exact Mass260.07
IUPAC Name1-(2-carbamothioylphenyl)-N-methylpyrazole-3-carboxamide
SMILESCNC(=O)c1ccn(-c2ccccc2C(N)=S)n1
InChIInChI=1S/C12H12N4OS/c1-14-12(17)9-6-7-16(15-9)10-5-3-2-4-8(10)11(13)18/h2-7H,1H3,(H2,13,18)(H,14,17)
InChIKeyMDYSTESYUUBRGX-UHFFFAOYSA-N
XLogP0.87
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 ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-carbamothioylphenyl)-N-methylpyrazole-3-carboxamide?
The IUPAC name of 1-(2-carbamothioylphenyl)-N-methylpyrazole-3-carboxamide (CID 64780767) is 1-(2-carbamothioylphenyl)-N-methylpyrazole-3-carboxamide.
What is the SMILES notation for 1-(2-carbamothioylphenyl)-N-methylpyrazole-3-carboxamide?
The canonical SMILES for 1-(2-carbamothioylphenyl)-N-methylpyrazole-3-carboxamide is CNC(=O)c1ccn(-c2ccccc2C(N)=S)n1.
What is the InChIKey of 1-(2-carbamothioylphenyl)-N-methylpyrazole-3-carboxamide?
The InChIKey is MDYSTESYUUBRGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4OS/c1-14-12(17)9-6-7-16(15-9)10-5-3-2-4-8(10)11(13)18/h2-7H,1H3,(H2,13,18)(H,14,17).
What are the key properties of 1-(2-carbamothioylphenyl)-N-methylpyrazole-3-carboxamide?
1-(2-carbamothioylphenyl)-N-methylpyrazole-3-carboxamide has a molecular weight of 260.32 g/mol, XLogP of 0.87, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-carbamothioylphenyl)-N-methylpyrazole-3-carboxamide is sourced from PubChem (CID 64780767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).