4-carbamothioyl-N-(5,6-dimethyl-1,2,4-triazin-3-yl)benzamide

C13H13N5OS — CID 114387992

IUPAC4-carbamothioyl-N-(5,6-dimethyl-1,2,4-triazin-3-yl)benzamide
SMILESCc1nnc(NC(=O)c2ccc(C(N)=S)cc2)nc1C
InChIInChI=1S/C13H13N5OS/c1-7-8(2)17-18-13(15-7)16-12(19)10-5-3-9(4-6-10)11(14)20/h3-6H,1-2H3,(H2,14,20)(H,15,16,18,19)
InChIKeyVUSXBWBJQJQTDO-UHFFFAOYSA-N
MW287.35 g/mol
LogP1.37
Rot. Bonds3

About 4-carbamothioyl-N-(5,6-dimethyl-1,2,4-triazin-3-yl)benzamide

4-carbamothioyl-N-(5,6-dimethyl-1,2,4-triazin-3-yl)benzamide (PubChem CID 114387992) has the molecular formula C13H13N5OS and a molecular weight of 287.35 g/mol. Its IUPAC name is 4-carbamothioyl-N-(5,6-dimethyl-1,2,4-triazin-3-yl)benzamide.

Molecular Properties

Compound Name4-carbamothioyl-N-(5,6-dimethyl-1,2,4-triazin-3-yl)benzamide
PubChem CID114387992
Molecular FormulaC13H13N5OS
Molecular Weight287.35 g/mol
Exact Mass287.08
IUPAC Name4-carbamothioyl-N-(5,6-dimethyl-1,2,4-triazin-3-yl)benzamide
SMILESCc1nnc(NC(=O)c2ccc(C(N)=S)cc2)nc1C
InChIInChI=1S/C13H13N5OS/c1-7-8(2)17-18-13(15-7)16-12(19)10-5-3-9(4-6-10)11(14)20/h3-6H,1-2H3,(H2,14,20)(H,15,16,18,19)
InChIKeyVUSXBWBJQJQTDO-UHFFFAOYSA-N
XLogP1.37
TPSA93.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.35
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(5,6-dimethyl-1,2,4-triazin-3-yl)-4-methylbenzamide
CID 27046784
N-(5,6-dimethyl-1,2,4-triazin-3-yl)-4-hydroxybenzamide
CID 114388178
3-amino-N-(5,6-dimethyl-1,2,4-triazin-3-yl)-4-fluorobenzamide
CID 114386611
N-(5,6-dimethyl-1,2,4-triazin-3-yl)-1,2,3,4-tetrahydroisoquinoline-7-carboxamide
CID 114387472
N-(5,6-dimethyl-1,2,4-triazin-3-yl)-2-oxo-1,3-dihydroindole-6-carboxamide
CID 102712841
5-[(5,6-dimethyl-1,2,4-triazin-3-yl)carbamoyl]thiophene-2-carboxylic acid
CID 114388882
N-(5,6-dimethyl-1,2,4-triazin-3-yl)-4-(ethylamino)-3-methylbenzamide
CID 114389344
4-carbamothioyl-N-(4-methylphenyl)benzamide
CID 24707290
6-amino-N-(5,6-dimethyl-1,2,4-triazin-3-yl)pyridine-2-carboxamide
CID 114389346
N-(5,6-dimethyl-1,2,4-triazin-3-yl)-2-methyl-6-(methylamino)pyridine-4-carboxamide
CID 114389412
3-bromo-5-chloro-N-(5,6-dimethyl-1,2,4-triazin-3-yl)benzamide
CID 114020153
6-amino-3-chloro-N-(5,6-dimethyl-1,2,4-triazin-3-yl)pyridine-2-carboxamide
CID 114389361

Frequently Asked Questions

What is the IUPAC name of 4-carbamothioyl-N-(5,6-dimethyl-1,2,4-triazin-3-yl)benzamide?
The IUPAC name of 4-carbamothioyl-N-(5,6-dimethyl-1,2,4-triazin-3-yl)benzamide (CID 114387992) is 4-carbamothioyl-N-(5,6-dimethyl-1,2,4-triazin-3-yl)benzamide.
What is the SMILES notation for 4-carbamothioyl-N-(5,6-dimethyl-1,2,4-triazin-3-yl)benzamide?
The canonical SMILES for 4-carbamothioyl-N-(5,6-dimethyl-1,2,4-triazin-3-yl)benzamide is Cc1nnc(NC(=O)c2ccc(C(N)=S)cc2)nc1C.
What is the InChIKey of 4-carbamothioyl-N-(5,6-dimethyl-1,2,4-triazin-3-yl)benzamide?
The InChIKey is VUSXBWBJQJQTDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N5OS/c1-7-8(2)17-18-13(15-7)16-12(19)10-5-3-9(4-6-10)11(14)20/h3-6H,1-2H3,(H2,14,20)(H,15,16,18,19).
What are the key properties of 4-carbamothioyl-N-(5,6-dimethyl-1,2,4-triazin-3-yl)benzamide?
4-carbamothioyl-N-(5,6-dimethyl-1,2,4-triazin-3-yl)benzamide has a molecular weight of 287.35 g/mol, XLogP of 1.37, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-carbamothioyl-N-(5,6-dimethyl-1,2,4-triazin-3-yl)benzamide is sourced from PubChem (CID 114387992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).