2-methyl-4-[(6-oxo-1H-pyridazin-3-yl)sulfamoyl]benzenecarbothioamide

C12H12N4O3S2 — CID 106920403

IUPAC2-methyl-4-[(6-oxo-1H-pyridazin-3-yl)sulfamoyl]benzenecarbothioamide
SMILESCc1cc(S(=O)(=O)Nc2ccc(=O)[nH]n2)ccc1C(N)=S
InChIInChI=1S/C12H12N4O3S2/c1-7-6-8(2-3-9(7)12(13)20)21(18,19)16-10-4-5-11(17)15-14-10/h2-6H,1H3,(H2,13,20)(H,14,16)(H,15,17)
InChIKeyKCQFGZZHUUZINU-UHFFFAOYSA-N
MW324.39 g/mol
LogP0.51
Rot. Bonds4

About 2-methyl-4-[(6-oxo-1H-pyridazin-3-yl)sulfamoyl]benzenecarbothioamide

2-methyl-4-[(6-oxo-1H-pyridazin-3-yl)sulfamoyl]benzenecarbothioamide (PubChem CID 106920403) has the molecular formula C12H12N4O3S2 and a molecular weight of 324.39 g/mol. Its IUPAC name is 2-methyl-4-[(6-oxo-1H-pyridazin-3-yl)sulfamoyl]benzenecarbothioamide.

Molecular Properties

Compound Name2-methyl-4-[(6-oxo-1H-pyridazin-3-yl)sulfamoyl]benzenecarbothioamide
PubChem CID106920403
Molecular FormulaC12H12N4O3S2
Molecular Weight324.39 g/mol
Exact Mass324.04
IUPAC Name2-methyl-4-[(6-oxo-1H-pyridazin-3-yl)sulfamoyl]benzenecarbothioamide
SMILESCc1cc(S(=O)(=O)Nc2ccc(=O)[nH]n2)ccc1C(N)=S
InChIInChI=1S/C12H12N4O3S2/c1-7-6-8(2-3-9(7)12(13)20)21(18,19)16-10-4-5-11(17)15-14-10/h2-6H,1H3,(H2,13,20)(H,14,16)(H,15,17)
InChIKeyKCQFGZZHUUZINU-UHFFFAOYSA-N
XLogP0.51
TPSA117.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.39
LogP ≤ 50.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[(5-chloro-2-pyridinyl)sulfamoyl]-2-methylbenzenecarbothioamide
CID 106919996
4-[(5-bromo-1,3-thiazol-2-yl)sulfamoyl]-2-methylbenzenecarbothioamide
CID 106920069
3-amino-2,5,6-trimethyl-N-(6-oxo-1H-pyridazin-3-yl)benzenesulfonamide
CID 106505457
4-(aminomethyl)-N-(6-oxo-1H-pyridazin-3-yl)benzenesulfonamide
CID 116786577
2-methyl-5-[(5-methyl-1H-pyrazol-3-yl)sulfamoyl]benzamide
CID 63820783
5-(aminomethyl)-2,3-dimethyl-N-(6-oxo-1H-pyridazin-3-yl)benzenesulfonamide
CID 106081824
4-[(2-iodophenyl)sulfamoyl]-2-methylbenzenecarbothioamide
CID 106919999
4-[(1,3-dimethylpyrazol-4-yl)sulfamoyl]-2-methylbenzenecarbothioamide
CID 106920416
4-amino-2-methyl-N-(6-oxo-1H-pyridazin-3-yl)benzenesulfonamide
CID 116786258
3-[(6-oxo-1H-pyridazin-3-yl)sulfamoyl]benzoic acid
CID 116786477
2-[(4-carbamothioyl-3-methylphenyl)sulfonylamino]propanamide
CID 106920045
4-(3-aminopropyl)-N-(6-oxo-1H-pyridazin-3-yl)benzenesulfonamide
CID 106081762

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[(6-oxo-1H-pyridazin-3-yl)sulfamoyl]benzenecarbothioamide?
The IUPAC name of 2-methyl-4-[(6-oxo-1H-pyridazin-3-yl)sulfamoyl]benzenecarbothioamide (CID 106920403) is 2-methyl-4-[(6-oxo-1H-pyridazin-3-yl)sulfamoyl]benzenecarbothioamide.
What is the SMILES notation for 2-methyl-4-[(6-oxo-1H-pyridazin-3-yl)sulfamoyl]benzenecarbothioamide?
The canonical SMILES for 2-methyl-4-[(6-oxo-1H-pyridazin-3-yl)sulfamoyl]benzenecarbothioamide is Cc1cc(S(=O)(=O)Nc2ccc(=O)[nH]n2)ccc1C(N)=S.
What is the InChIKey of 2-methyl-4-[(6-oxo-1H-pyridazin-3-yl)sulfamoyl]benzenecarbothioamide?
The InChIKey is KCQFGZZHUUZINU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O3S2/c1-7-6-8(2-3-9(7)12(13)20)21(18,19)16-10-4-5-11(17)15-14-10/h2-6H,1H3,(H2,13,20)(H,14,16)(H,15,17).
What are the key properties of 2-methyl-4-[(6-oxo-1H-pyridazin-3-yl)sulfamoyl]benzenecarbothioamide?
2-methyl-4-[(6-oxo-1H-pyridazin-3-yl)sulfamoyl]benzenecarbothioamide has a molecular weight of 324.39 g/mol, XLogP of 0.51, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[(6-oxo-1H-pyridazin-3-yl)sulfamoyl]benzenecarbothioamide is sourced from PubChem (CID 106920403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).