N-(2-carbamothioyl-3-methylphenyl)pyridazine-4-carboxamide

C13H12N4OS — CID 107805688

IUPACN-(2-carbamothioyl-3-methylphenyl)pyridazine-4-carboxamide
SMILESCc1cccc(NC(=O)c2ccnnc2)c1C(N)=S
InChIInChI=1S/C13H12N4OS/c1-8-3-2-4-10(11(8)12(14)19)17-13(18)9-5-6-15-16-7-9/h2-7H,1H3,(H2,14,19)(H,17,18)
InChIKeyURBKAGDIFLJYCU-UHFFFAOYSA-N
MW272.33 g/mol
LogP1.67
Rot. Bonds3

About N-(2-carbamothioyl-3-methylphenyl)pyridazine-4-carboxamide

N-(2-carbamothioyl-3-methylphenyl)pyridazine-4-carboxamide (PubChem CID 107805688) has the molecular formula C13H12N4OS and a molecular weight of 272.33 g/mol. Its IUPAC name is N-(2-carbamothioyl-3-methylphenyl)pyridazine-4-carboxamide.

Molecular Properties

Compound NameN-(2-carbamothioyl-3-methylphenyl)pyridazine-4-carboxamide
PubChem CID107805688
Molecular FormulaC13H12N4OS
Molecular Weight272.33 g/mol
Exact Mass272.07
IUPAC NameN-(2-carbamothioyl-3-methylphenyl)pyridazine-4-carboxamide
SMILESCc1cccc(NC(=O)c2ccnnc2)c1C(N)=S
InChIInChI=1S/C13H12N4OS/c1-8-3-2-4-10(11(8)12(14)19)17-13(18)9-5-6-15-16-7-9/h2-7H,1H3,(H2,14,19)(H,17,18)
InChIKeyURBKAGDIFLJYCU-UHFFFAOYSA-N
XLogP1.67
TPSA80.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.33
LogP ≤ 51.67
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

N-(2-carbamothioyl-3-methylphenyl)benzamide
CID 107805642
N-(2-carbamothioyl-3-methylphenyl)-3,5-dihydroxybenzamide
CID 107805537
(2-carbamothioyl-3-methylphenyl)urea
CID 107798936
3-bromo-N-(2-carbamothioyl-3-methylphenyl)benzamide
CID 107805603
N-(2-carbamothioyl-3-methylphenyl)-5-methylfuran-3-carboxamide
CID 107805578
N-(2-carbamothioyl-3-methylphenyl)-2-methylpyridine-3-carboxamide
CID 107805614
N-(2-carbamothioyl-3-methylphenyl)-3-fluoro-5-methylbenzamide
CID 107805792
N-(2-carbamothioyl-3-methylphenyl)-3-methylthiophene-2-carboxamide
CID 107805808
N-(2-carbamothioyl-3-methylphenyl)thiophene-2-carboxamide
CID 107805757
N-(2-carbamothioyl-3-methylphenyl)-5-chloro-2-methylbenzamide
CID 107805746
N-(2-carbamothioyl-3-methylphenyl)cyclohexanecarboxamide
CID 107805800
N-(2-carbamothioyl-3-methylphenyl)-2-hydroxy-4-methylbenzamide
CID 107805517

Frequently Asked Questions

What is the IUPAC name of N-(2-carbamothioyl-3-methylphenyl)pyridazine-4-carboxamide?
The IUPAC name of N-(2-carbamothioyl-3-methylphenyl)pyridazine-4-carboxamide (CID 107805688) is N-(2-carbamothioyl-3-methylphenyl)pyridazine-4-carboxamide.
What is the SMILES notation for N-(2-carbamothioyl-3-methylphenyl)pyridazine-4-carboxamide?
The canonical SMILES for N-(2-carbamothioyl-3-methylphenyl)pyridazine-4-carboxamide is Cc1cccc(NC(=O)c2ccnnc2)c1C(N)=S.
What is the InChIKey of N-(2-carbamothioyl-3-methylphenyl)pyridazine-4-carboxamide?
The InChIKey is URBKAGDIFLJYCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4OS/c1-8-3-2-4-10(11(8)12(14)19)17-13(18)9-5-6-15-16-7-9/h2-7H,1H3,(H2,14,19)(H,17,18).
What are the key properties of N-(2-carbamothioyl-3-methylphenyl)pyridazine-4-carboxamide?
N-(2-carbamothioyl-3-methylphenyl)pyridazine-4-carboxamide has a molecular weight of 272.33 g/mol, XLogP of 1.67, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-carbamothioyl-3-methylphenyl)pyridazine-4-carboxamide is sourced from PubChem (CID 107805688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).