3-[cyclobutylmethyl(ethyl)sulfamoyl]pyridine-2-carbothioamide

C13H19N3O2S2 — CID 107398793

IUPAC3-[cyclobutylmethyl(ethyl)sulfamoyl]pyridine-2-carbothioamide
SMILESCCN(CC1CCC1)S(=O)(=O)c1cccnc1C(N)=S
InChIInChI=1S/C13H19N3O2S2/c1-2-16(9-10-5-3-6-10)20(17,18)11-7-4-8-15-12(11)13(14)19/h4,7-8,10H,2-3,5-6,9H2,1H3,(H2,14,19)
InChIKeyWJFRWRYBPYARLU-UHFFFAOYSA-N
MW313.45 g/mol
LogP1.53
Rot. Bonds6

About 3-[cyclobutylmethyl(ethyl)sulfamoyl]pyridine-2-carbothioamide

3-[cyclobutylmethyl(ethyl)sulfamoyl]pyridine-2-carbothioamide (PubChem CID 107398793) has the molecular formula C13H19N3O2S2 and a molecular weight of 313.45 g/mol. Its IUPAC name is 3-[cyclobutylmethyl(ethyl)sulfamoyl]pyridine-2-carbothioamide.

Molecular Properties

Compound Name3-[cyclobutylmethyl(ethyl)sulfamoyl]pyridine-2-carbothioamide
PubChem CID107398793
Molecular FormulaC13H19N3O2S2
Molecular Weight313.45 g/mol
Exact Mass313.09
IUPAC Name3-[cyclobutylmethyl(ethyl)sulfamoyl]pyridine-2-carbothioamide
SMILESCCN(CC1CCC1)S(=O)(=O)c1cccnc1C(N)=S
InChIInChI=1S/C13H19N3O2S2/c1-2-16(9-10-5-3-6-10)20(17,18)11-7-4-8-15-12(11)13(14)19/h4,7-8,10H,2-3,5-6,9H2,1H3,(H2,14,19)
InChIKeyWJFRWRYBPYARLU-UHFFFAOYSA-N
XLogP1.53
TPSA76.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.45
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[cyclobutylmethyl(methyl)sulfamoyl]pyridine-2-carbothioamide
CID 106597236
2-chloro-N-(cyclobutylmethyl)-N-ethylpyridine-3-sulfonamide
CID 107398331
3-[cyclopentyl(ethyl)sulfamoyl]pyridine-2-carbothioamide
CID 106596626
3-[cyclobutyl(methyl)sulfamoyl]pyridine-2-carbothioamide
CID 106597902
3-(dibutylsulfamoyl)pyridine-2-carbothioamide
CID 106596522
3-[methyl(oxan-4-ylmethyl)sulfamoyl]pyridine-2-carbothioamide
CID 106597356
3-[cyclopentyl(2-hydroxyethyl)sulfamoyl]pyridine-2-carbothioamide
CID 106596988
3-[cyclopropyl(propyl)sulfamoyl]pyridine-2-carbothioamide
CID 106596563
N-(cyclobutylmethyl)-N-ethyl-2-(hydroxymethyl)benzenesulfonamide
CID 107402685
N-(cyclobutylmethyl)-N-ethyl-2-fluorobenzenesulfonamide
CID 107398325
3-[methyl(oxan-2-ylmethyl)sulfamoyl]pyridine-2-carbothioamide
CID 106596790
3-[cyclopropyl(2-hydroxyethyl)sulfamoyl]pyridine-2-carbothioamide
CID 106596981

Frequently Asked Questions

What is the IUPAC name of 3-[cyclobutylmethyl(ethyl)sulfamoyl]pyridine-2-carbothioamide?
The IUPAC name of 3-[cyclobutylmethyl(ethyl)sulfamoyl]pyridine-2-carbothioamide (CID 107398793) is 3-[cyclobutylmethyl(ethyl)sulfamoyl]pyridine-2-carbothioamide.
What is the SMILES notation for 3-[cyclobutylmethyl(ethyl)sulfamoyl]pyridine-2-carbothioamide?
The canonical SMILES for 3-[cyclobutylmethyl(ethyl)sulfamoyl]pyridine-2-carbothioamide is CCN(CC1CCC1)S(=O)(=O)c1cccnc1C(N)=S.
What is the InChIKey of 3-[cyclobutylmethyl(ethyl)sulfamoyl]pyridine-2-carbothioamide?
The InChIKey is WJFRWRYBPYARLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2S2/c1-2-16(9-10-5-3-6-10)20(17,18)11-7-4-8-15-12(11)13(14)19/h4,7-8,10H,2-3,5-6,9H2,1H3,(H2,14,19).
What are the key properties of 3-[cyclobutylmethyl(ethyl)sulfamoyl]pyridine-2-carbothioamide?
3-[cyclobutylmethyl(ethyl)sulfamoyl]pyridine-2-carbothioamide has a molecular weight of 313.45 g/mol, XLogP of 1.53, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[cyclobutylmethyl(ethyl)sulfamoyl]pyridine-2-carbothioamide is sourced from PubChem (CID 107398793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).