5-[(3-methyl-2-pyridinyl)sulfamoyl]pyridine-2-carbothioamide

C12H12N4O2S2 — CID 114614077

IUPAC5-[(3-methyl-2-pyridinyl)sulfamoyl]pyridine-2-carbothioamide
SMILESCc1cccnc1NS(=O)(=O)c1ccc(C(N)=S)nc1
InChIInChI=1S/C12H12N4O2S2/c1-8-3-2-6-14-12(8)16-20(17,18)9-4-5-10(11(13)19)15-7-9/h2-7H,1H3,(H2,13,19)(H,14,16)
InChIKeyAEXOREXQOKKMGH-UHFFFAOYSA-N
MW308.39 g/mol
LogP1.22
Rot. Bonds4

About 5-[(3-methyl-2-pyridinyl)sulfamoyl]pyridine-2-carbothioamide

5-[(3-methyl-2-pyridinyl)sulfamoyl]pyridine-2-carbothioamide (PubChem CID 114614077) has the molecular formula C12H12N4O2S2 and a molecular weight of 308.39 g/mol. Its IUPAC name is 5-[(3-methyl-2-pyridinyl)sulfamoyl]pyridine-2-carbothioamide.

Molecular Properties

Compound Name5-[(3-methyl-2-pyridinyl)sulfamoyl]pyridine-2-carbothioamide
PubChem CID114614077
Molecular FormulaC12H12N4O2S2
Molecular Weight308.39 g/mol
Exact Mass308.04
IUPAC Name5-[(3-methyl-2-pyridinyl)sulfamoyl]pyridine-2-carbothioamide
SMILESCc1cccnc1NS(=O)(=O)c1ccc(C(N)=S)nc1
InChIInChI=1S/C12H12N4O2S2/c1-8-3-2-6-14-12(8)16-20(17,18)9-4-5-10(11(13)19)15-7-9/h2-7H,1H3,(H2,13,19)(H,14,16)
InChIKeyAEXOREXQOKKMGH-UHFFFAOYSA-N
XLogP1.22
TPSA97.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.39
LogP ≤ 51.22
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-[4-[(3-methyl-2-pyridinyl)sulfamoyl]phenyl]ethanethioamide
CID 79186142
5-[(3,4-dimethylphenyl)sulfamoyl]pyridine-2-carbothioamide
CID 114614064
6-cyano-N-(3-methyl-2-pyridinyl)pyridine-3-sulfonamide
CID 115619546
5-[(3-chloro-2-methylphenyl)sulfamoyl]pyridine-2-carbothioamide
CID 114613985
5-[(3-chloro-4-methylphenyl)sulfamoyl]pyridine-2-carbothioamide
CID 114613979
4-iodo-N-(3-methyl-2-pyridinyl)benzenesulfonamide
CID 3792615
4-(1-aminoethyl)-N-(3-methyl-2-pyridinyl)benzenesulfonamide
CID 43095409
4-(ethylaminomethyl)-N-(3-methyl-2-pyridinyl)benzenesulfonamide
CID 60822489
5-[(3-methylsulfanylphenyl)sulfamoyl]pyridine-2-carbothioamide
CID 114613978
4-ethenyl-N-(3-methyl-2-pyridinyl)benzenesulfonamide
CID 19423365
5-(2-pyridin-2-ylethylsulfamoyl)pyridine-2-carbothioamide
CID 114614071
5-[(3,4-difluorophenyl)sulfamoyl]pyridine-2-carbothioamide
CID 114614005

Frequently Asked Questions

What is the IUPAC name of 5-[(3-methyl-2-pyridinyl)sulfamoyl]pyridine-2-carbothioamide?
The IUPAC name of 5-[(3-methyl-2-pyridinyl)sulfamoyl]pyridine-2-carbothioamide (CID 114614077) is 5-[(3-methyl-2-pyridinyl)sulfamoyl]pyridine-2-carbothioamide.
What is the SMILES notation for 5-[(3-methyl-2-pyridinyl)sulfamoyl]pyridine-2-carbothioamide?
The canonical SMILES for 5-[(3-methyl-2-pyridinyl)sulfamoyl]pyridine-2-carbothioamide is Cc1cccnc1NS(=O)(=O)c1ccc(C(N)=S)nc1.
What is the InChIKey of 5-[(3-methyl-2-pyridinyl)sulfamoyl]pyridine-2-carbothioamide?
The InChIKey is AEXOREXQOKKMGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O2S2/c1-8-3-2-6-14-12(8)16-20(17,18)9-4-5-10(11(13)19)15-7-9/h2-7H,1H3,(H2,13,19)(H,14,16).
What are the key properties of 5-[(3-methyl-2-pyridinyl)sulfamoyl]pyridine-2-carbothioamide?
5-[(3-methyl-2-pyridinyl)sulfamoyl]pyridine-2-carbothioamide has a molecular weight of 308.39 g/mol, XLogP of 1.22, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-methyl-2-pyridinyl)sulfamoyl]pyridine-2-carbothioamide is sourced from PubChem (CID 114614077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).