1-(3-bromo-4-carbamothioylphenyl)-N-methylpyrazole-3-carboxamide

C12H11BrN4OS — CID 107278233

IUPAC1-(3-bromo-4-carbamothioylphenyl)-N-methylpyrazole-3-carboxamide
SMILESCNC(=O)c1ccn(-c2ccc(C(N)=S)c(Br)c2)n1
InChIInChI=1S/C12H11BrN4OS/c1-15-12(18)10-4-5-17(16-10)7-2-3-8(11(14)19)9(13)6-7/h2-6H,1H3,(H2,14,19)(H,15,18)
InChIKeyPOCVFMWLCMTDOF-UHFFFAOYSA-N
MW339.22 g/mol
LogP1.63
Rot. Bonds3

About 1-(3-bromo-4-carbamothioylphenyl)-N-methylpyrazole-3-carboxamide

1-(3-bromo-4-carbamothioylphenyl)-N-methylpyrazole-3-carboxamide (PubChem CID 107278233) has the molecular formula C12H11BrN4OS and a molecular weight of 339.22 g/mol. Its IUPAC name is 1-(3-bromo-4-carbamothioylphenyl)-N-methylpyrazole-3-carboxamide.

Molecular Properties

Compound Name1-(3-bromo-4-carbamothioylphenyl)-N-methylpyrazole-3-carboxamide
PubChem CID107278233
Molecular FormulaC12H11BrN4OS
Molecular Weight339.22 g/mol
Exact Mass337.98
IUPAC Name1-(3-bromo-4-carbamothioylphenyl)-N-methylpyrazole-3-carboxamide
SMILESCNC(=O)c1ccn(-c2ccc(C(N)=S)c(Br)c2)n1
InChIInChI=1S/C12H11BrN4OS/c1-15-12(18)10-4-5-17(16-10)7-2-3-8(11(14)19)9(13)6-7/h2-6H,1H3,(H2,14,19)(H,15,18)
InChIKeyPOCVFMWLCMTDOF-UHFFFAOYSA-N
XLogP1.63
TPSA72.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.22
LogP ≤ 51.63
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

1-[4-(aminomethyl)-3-bromophenyl]-N-methylpyrazole-3-carboxamide
CID 107275116
1-(2-carbamothioylphenyl)-N-methylpyrazole-3-carboxamide
CID 64780767
1-(2-carbamothioyl-5-methoxyphenyl)-N-methylpyrazole-3-carboxamide
CID 81303375
1-(3-carbamothioyl-2-pyridinyl)-N-methylpyrazole-3-carboxamide
CID 64780765
1-(2-amino-4-bromophenyl)-N-methylpyrazole-3-carboxamide
CID 64782639
1-(2-carbamothioyl-3-fluorophenyl)-N-methylpyrazole-3-carboxamide
CID 79519509
1-[3-(1-aminoethyl)phenyl]-N-methylpyrazole-3-carboxamide
CID 79170438
5-[3-(methylcarbamoyl)pyrazol-1-yl]-2-nitrobenzoic acid
CID 64780177
1-[3-chloro-4-(1-hydroxyethyl)phenyl]-N-methylpyrazole-3-carboxamide
CID 64780401
1-[2-(aminomethyl)-5-bromophenyl]-N-methylpyrazole-3-carboxamide
CID 64780985
1-[2-(aminomethyl)-3-bromophenyl]-N-methylpyrazole-3-carboxamide
CID 114879828
1-[4-(2-aminopropyl)-3-methylphenyl]-N-methylpyrazole-3-carboxamide
CID 64780236

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-carbamothioylphenyl)-N-methylpyrazole-3-carboxamide?
The IUPAC name of 1-(3-bromo-4-carbamothioylphenyl)-N-methylpyrazole-3-carboxamide (CID 107278233) is 1-(3-bromo-4-carbamothioylphenyl)-N-methylpyrazole-3-carboxamide.
What is the SMILES notation for 1-(3-bromo-4-carbamothioylphenyl)-N-methylpyrazole-3-carboxamide?
The canonical SMILES for 1-(3-bromo-4-carbamothioylphenyl)-N-methylpyrazole-3-carboxamide is CNC(=O)c1ccn(-c2ccc(C(N)=S)c(Br)c2)n1.
What is the InChIKey of 1-(3-bromo-4-carbamothioylphenyl)-N-methylpyrazole-3-carboxamide?
The InChIKey is POCVFMWLCMTDOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrN4OS/c1-15-12(18)10-4-5-17(16-10)7-2-3-8(11(14)19)9(13)6-7/h2-6H,1H3,(H2,14,19)(H,15,18).
What are the key properties of 1-(3-bromo-4-carbamothioylphenyl)-N-methylpyrazole-3-carboxamide?
1-(3-bromo-4-carbamothioylphenyl)-N-methylpyrazole-3-carboxamide has a molecular weight of 339.22 g/mol, XLogP of 1.63, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-4-carbamothioylphenyl)-N-methylpyrazole-3-carboxamide is sourced from PubChem (CID 107278233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).