3-[(2-methylthiolan-2-yl)methylsulfamoyl]pyridine-2-carbothioamide

C12H17N3O2S3 — CID 106597633

IUPAC3-[(2-methylthiolan-2-yl)methylsulfamoyl]pyridine-2-carbothioamide
SMILESCC1(CNS(=O)(=O)c2cccnc2C(N)=S)CCCS1
InChIInChI=1S/C12H17N3O2S3/c1-12(5-3-7-19-12)8-15-20(16,17)9-4-2-6-14-10(9)11(13)18/h2,4,6,15H,3,5,7-8H2,1H3,(H2,13,18)
InChIKeyAXZXSPMDHFLIEK-UHFFFAOYSA-N
MW331.49 g/mol
LogP1.28
Rot. Bonds5

About 3-[(2-methylthiolan-2-yl)methylsulfamoyl]pyridine-2-carbothioamide

3-[(2-methylthiolan-2-yl)methylsulfamoyl]pyridine-2-carbothioamide (PubChem CID 106597633) has the molecular formula C12H17N3O2S3 and a molecular weight of 331.49 g/mol. Its IUPAC name is 3-[(2-methylthiolan-2-yl)methylsulfamoyl]pyridine-2-carbothioamide.

Molecular Properties

Compound Name3-[(2-methylthiolan-2-yl)methylsulfamoyl]pyridine-2-carbothioamide
PubChem CID106597633
Molecular FormulaC12H17N3O2S3
Molecular Weight331.49 g/mol
Exact Mass331.05
IUPAC Name3-[(2-methylthiolan-2-yl)methylsulfamoyl]pyridine-2-carbothioamide
SMILESCC1(CNS(=O)(=O)c2cccnc2C(N)=S)CCCS1
InChIInChI=1S/C12H17N3O2S3/c1-12(5-3-7-19-12)8-15-20(16,17)9-4-2-6-14-10(9)11(13)18/h2,4,6,15H,3,5,7-8H2,1H3,(H2,13,18)
InChIKeyAXZXSPMDHFLIEK-UHFFFAOYSA-N
XLogP1.28
TPSA85.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.49
LogP ≤ 51.28
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-chloro-N-[(2-methylthiolan-2-yl)methyl]pyridine-3-sulfonamide
CID 80527113
4-[(2-methylthiolan-2-yl)methylsulfamoyl]benzenecarbothioamide
CID 80736830
3-(ethylsulfamoyl)pyridine-2-carbothioamide
CID 106596293
3-[(2-oxo-2-pyrrolidin-1-ylethyl)sulfamoyl]pyridine-2-carbothioamide
CID 106597777
2-(aminomethyl)-N-[(2-methylthiolan-2-yl)methyl]thiophene-3-sulfonamide
CID 106073737
3-[(4-methyl-1,3-thiazol-5-yl)methylsulfamoyl]pyridine-2-carbothioamide
CID 106597308
3-amino-N-[(2-methylthiolan-2-yl)methyl]-2-nitrobenzenesulfonamide
CID 115993750
3-(2-methylsulfanylethylsulfamoyl)pyridine-2-carbothioamide
CID 106597383
3-(phenylsulfamoyl)pyridine-2-carbothioamide
CID 106596278
3-[(3-ethylthiophen-2-yl)methylsulfamoyl]pyridine-2-carbothioamide
CID 106597606
4-hydroxy-N-[(2-methylthiolan-2-yl)methyl]benzenesulfonamide
CID 80742757
3-[(2-ethoxy-2-methylpropyl)sulfamoyl]pyridine-2-carbothioamide
CID 106597973

Frequently Asked Questions

What is the IUPAC name of 3-[(2-methylthiolan-2-yl)methylsulfamoyl]pyridine-2-carbothioamide?
The IUPAC name of 3-[(2-methylthiolan-2-yl)methylsulfamoyl]pyridine-2-carbothioamide (CID 106597633) is 3-[(2-methylthiolan-2-yl)methylsulfamoyl]pyridine-2-carbothioamide.
What is the SMILES notation for 3-[(2-methylthiolan-2-yl)methylsulfamoyl]pyridine-2-carbothioamide?
The canonical SMILES for 3-[(2-methylthiolan-2-yl)methylsulfamoyl]pyridine-2-carbothioamide is CC1(CNS(=O)(=O)c2cccnc2C(N)=S)CCCS1.
What is the InChIKey of 3-[(2-methylthiolan-2-yl)methylsulfamoyl]pyridine-2-carbothioamide?
The InChIKey is AXZXSPMDHFLIEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2S3/c1-12(5-3-7-19-12)8-15-20(16,17)9-4-2-6-14-10(9)11(13)18/h2,4,6,15H,3,5,7-8H2,1H3,(H2,13,18).
What are the key properties of 3-[(2-methylthiolan-2-yl)methylsulfamoyl]pyridine-2-carbothioamide?
3-[(2-methylthiolan-2-yl)methylsulfamoyl]pyridine-2-carbothioamide has a molecular weight of 331.49 g/mol, XLogP of 1.28, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methylthiolan-2-yl)methylsulfamoyl]pyridine-2-carbothioamide is sourced from PubChem (CID 106597633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).