5-[methyl-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]sulfamoyl]pyridine-2-carbothioamide

C11H14N6O2S2 — CID 114614521

IUPAC5-[methyl-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]sulfamoyl]pyridine-2-carbothioamide
SMILESCc1nc(CN(C)S(=O)(=O)c2ccc(C(N)=S)nc2)n[nH]1
InChIInChI=1S/C11H14N6O2S2/c1-7-14-10(16-15-7)6-17(2)21(18,19)8-3-4-9(11(12)20)13-5-8/h3-5H,6H2,1-2H3,(H2,12,20)(H,14,15,16)
InChIKeyWWXQGLCNNJLBLF-UHFFFAOYSA-N
MW326.41 g/mol
LogP-0.04
Rot. Bonds5

About 5-[methyl-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]sulfamoyl]pyridine-2-carbothioamide

5-[methyl-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]sulfamoyl]pyridine-2-carbothioamide (PubChem CID 114614521) has the molecular formula C11H14N6O2S2 and a molecular weight of 326.41 g/mol. Its IUPAC name is 5-[methyl-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]sulfamoyl]pyridine-2-carbothioamide.

Molecular Properties

Compound Name5-[methyl-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]sulfamoyl]pyridine-2-carbothioamide
PubChem CID114614521
Molecular FormulaC11H14N6O2S2
Molecular Weight326.41 g/mol
Exact Mass326.06
IUPAC Name5-[methyl-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]sulfamoyl]pyridine-2-carbothioamide
SMILESCc1nc(CN(C)S(=O)(=O)c2ccc(C(N)=S)nc2)n[nH]1
InChIInChI=1S/C11H14N6O2S2/c1-7-14-10(16-15-7)6-17(2)21(18,19)8-3-4-9(11(12)20)13-5-8/h3-5H,6H2,1-2H3,(H2,12,20)(H,14,15,16)
InChIKeyWWXQGLCNNJLBLF-UHFFFAOYSA-N
XLogP-0.04
TPSA117.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.41
LogP ≤ 5-0.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-[methyl(1H-pyrazol-4-ylmethyl)sulfamoyl]pyridine-2-carbothioamide
CID 114614500
5-(dimethylsulfamoyl)pyridine-2-carbothioamide
CID 114614067
N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-1H-pyrazole-4-sulfonamide
CID 64511314
5-[3-(dimethylamino)propyl-methylsulfamoyl]pyridine-2-carbothioamide
CID 114614476
4-amino-3-bromo-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzenesulfonamide
CID 64511359
4-amino-3-fluoro-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzenesulfonamide
CID 82844114
3-amino-4-fluoro-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzenesulfonamide
CID 64510200
5-[cyclopentylmethyl(methyl)sulfamoyl]pyridine-2-carbothioamide
CID 114614470
3-amino-N,5-dimethyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzenesulfonamide
CID 64512724
5-chloro-N-methyl-6-(methylamino)-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]pyridine-3-sulfonamide
CID 64602108
5-[methyl-(4-methylphenyl)sulfamoyl]pyridine-2-carbothioamide
CID 114614394
N,2-dimethyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-1,3-thiazole-5-sulfonamide
CID 113337763

Frequently Asked Questions

What is the IUPAC name of 5-[methyl-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]sulfamoyl]pyridine-2-carbothioamide?
The IUPAC name of 5-[methyl-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]sulfamoyl]pyridine-2-carbothioamide (CID 114614521) is 5-[methyl-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]sulfamoyl]pyridine-2-carbothioamide.
What is the SMILES notation for 5-[methyl-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]sulfamoyl]pyridine-2-carbothioamide?
The canonical SMILES for 5-[methyl-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]sulfamoyl]pyridine-2-carbothioamide is Cc1nc(CN(C)S(=O)(=O)c2ccc(C(N)=S)nc2)n[nH]1.
What is the InChIKey of 5-[methyl-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]sulfamoyl]pyridine-2-carbothioamide?
The InChIKey is WWXQGLCNNJLBLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N6O2S2/c1-7-14-10(16-15-7)6-17(2)21(18,19)8-3-4-9(11(12)20)13-5-8/h3-5H,6H2,1-2H3,(H2,12,20)(H,14,15,16).
What are the key properties of 5-[methyl-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]sulfamoyl]pyridine-2-carbothioamide?
5-[methyl-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]sulfamoyl]pyridine-2-carbothioamide has a molecular weight of 326.41 g/mol, XLogP of -0.04, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[methyl-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]sulfamoyl]pyridine-2-carbothioamide is sourced from PubChem (CID 114614521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).