3-methyl-4-(pyridazin-3-ylmethylsulfamoyl)benzenecarbothioamide

C13H14N4O2S2 — CID 106998653

IUPAC3-methyl-4-(pyridazin-3-ylmethylsulfamoyl)benzenecarbothioamide
SMILESCc1cc(C(N)=S)ccc1S(=O)(=O)NCc1cccnn1
InChIInChI=1S/C13H14N4O2S2/c1-9-7-10(13(14)20)4-5-12(9)21(18,19)16-8-11-3-2-6-15-17-11/h2-7,16H,8H2,1H3,(H2,14,20)
InChIKeyQBAYJYCKJIXCNO-UHFFFAOYSA-N
MW322.42 g/mol
LogP0.90
Rot. Bonds5

About 3-methyl-4-(pyridazin-3-ylmethylsulfamoyl)benzenecarbothioamide

3-methyl-4-(pyridazin-3-ylmethylsulfamoyl)benzenecarbothioamide (PubChem CID 106998653) has the molecular formula C13H14N4O2S2 and a molecular weight of 322.42 g/mol. Its IUPAC name is 3-methyl-4-(pyridazin-3-ylmethylsulfamoyl)benzenecarbothioamide.

Molecular Properties

Compound Name3-methyl-4-(pyridazin-3-ylmethylsulfamoyl)benzenecarbothioamide
PubChem CID106998653
Molecular FormulaC13H14N4O2S2
Molecular Weight322.42 g/mol
Exact Mass322.06
IUPAC Name3-methyl-4-(pyridazin-3-ylmethylsulfamoyl)benzenecarbothioamide
SMILESCc1cc(C(N)=S)ccc1S(=O)(=O)NCc1cccnn1
InChIInChI=1S/C13H14N4O2S2/c1-9-7-10(13(14)20)4-5-12(9)21(18,19)16-8-11-3-2-6-15-17-11/h2-7,16H,8H2,1H3,(H2,14,20)
InChIKeyQBAYJYCKJIXCNO-UHFFFAOYSA-N
XLogP0.90
TPSA97.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.42
LogP ≤ 50.90
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

2-amino-4,5-dimethyl-N-(pyridazin-3-ylmethyl)benzenesulfonamide
CID 106894665
2,5-dibromo-4-methyl-N-(pyridazin-3-ylmethyl)benzenesulfonamide
CID 106833668
3-methyl-4-[(5-methylfuran-2-yl)methylsulfamoyl]benzenecarbothioamide
CID 106998104
3-methyl-4-[(3-methylthiophen-2-yl)methylsulfamoyl]benzenecarbothioamide
CID 106998420
3-methyl-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfamoyl]benzenecarbothioamide
CID 106399412
4-(furan-3-ylmethylsulfamoyl)-3-methylbenzenecarbothioamide
CID 106998562
4-[(4-bromothiophen-2-yl)methylsulfamoyl]-3-methylbenzenecarbothioamide
CID 106998289
4-(2-ethoxyethylsulfamoyl)-3-methylbenzenecarbothioamide
CID 106997779
3-methyl-4-(pyridin-2-ylsulfamoyl)benzenecarbothioamide
CID 106997501
5-bromo-2-methyl-N-(pyridazin-3-ylmethyl)thiophene-3-sulfonamide
CID 106833688
3-methyl-4-[(1-methylcyclopentyl)methylsulfamoyl]benzenecarbothioamide
CID 106998240
3-methyl-4-[2-(1,3-thiazol-4-yl)ethylsulfamoyl]benzenecarbothioamide
CID 106998243

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-(pyridazin-3-ylmethylsulfamoyl)benzenecarbothioamide?
The IUPAC name of 3-methyl-4-(pyridazin-3-ylmethylsulfamoyl)benzenecarbothioamide (CID 106998653) is 3-methyl-4-(pyridazin-3-ylmethylsulfamoyl)benzenecarbothioamide.
What is the SMILES notation for 3-methyl-4-(pyridazin-3-ylmethylsulfamoyl)benzenecarbothioamide?
The canonical SMILES for 3-methyl-4-(pyridazin-3-ylmethylsulfamoyl)benzenecarbothioamide is Cc1cc(C(N)=S)ccc1S(=O)(=O)NCc1cccnn1.
What is the InChIKey of 3-methyl-4-(pyridazin-3-ylmethylsulfamoyl)benzenecarbothioamide?
The InChIKey is QBAYJYCKJIXCNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O2S2/c1-9-7-10(13(14)20)4-5-12(9)21(18,19)16-8-11-3-2-6-15-17-11/h2-7,16H,8H2,1H3,(H2,14,20).
What are the key properties of 3-methyl-4-(pyridazin-3-ylmethylsulfamoyl)benzenecarbothioamide?
3-methyl-4-(pyridazin-3-ylmethylsulfamoyl)benzenecarbothioamide has a molecular weight of 322.42 g/mol, XLogP of 0.90, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(pyridazin-3-ylmethylsulfamoyl)benzenecarbothioamide is sourced from PubChem (CID 106998653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).