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

C12H17N3O2S2 — CID 106597236

IUPAC3-[cyclobutylmethyl(methyl)sulfamoyl]pyridine-2-carbothioamide
SMILESCN(CC1CCC1)S(=O)(=O)c1cccnc1C(N)=S
InChIInChI=1S/C12H17N3O2S2/c1-15(8-9-4-2-5-9)19(16,17)10-6-3-7-14-11(10)12(13)18/h3,6-7,9H,2,4-5,8H2,1H3,(H2,13,18)
InChIKeyMLEALYKEWURDMS-UHFFFAOYSA-N
MW299.42 g/mol
LogP1.14
Rot. Bonds5

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

3-[cyclobutylmethyl(methyl)sulfamoyl]pyridine-2-carbothioamide (PubChem CID 106597236) has the molecular formula C12H17N3O2S2 and a molecular weight of 299.42 g/mol. Its IUPAC name is 3-[cyclobutylmethyl(methyl)sulfamoyl]pyridine-2-carbothioamide.

Molecular Properties

Compound Name3-[cyclobutylmethyl(methyl)sulfamoyl]pyridine-2-carbothioamide
PubChem CID106597236
Molecular FormulaC12H17N3O2S2
Molecular Weight299.42 g/mol
Exact Mass299.08
IUPAC Name3-[cyclobutylmethyl(methyl)sulfamoyl]pyridine-2-carbothioamide
SMILESCN(CC1CCC1)S(=O)(=O)c1cccnc1C(N)=S
InChIInChI=1S/C12H17N3O2S2/c1-15(8-9-4-2-5-9)19(16,17)10-6-3-7-14-11(10)12(13)18/h3,6-7,9H,2,4-5,8H2,1H3,(H2,13,18)
InChIKeyMLEALYKEWURDMS-UHFFFAOYSA-N
XLogP1.14
TPSA76.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.42
LogP ≤ 51.14
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-[methyl(oxan-4-ylmethyl)sulfamoyl]pyridine-2-carbothioamide
CID 106597356
3-[cyclobutylmethyl(ethyl)sulfamoyl]pyridine-2-carbothioamide
CID 107398793
3-[cyclobutyl(methyl)sulfamoyl]pyridine-2-carbothioamide
CID 106597902
3-[methyl(oxan-2-ylmethyl)sulfamoyl]pyridine-2-carbothioamide
CID 106596790
2-amino-N-(cyclohexylmethyl)-N-methylpyridine-3-sulfonamide
CID 62151896
3-[cyclopentyl(ethyl)sulfamoyl]pyridine-2-carbothioamide
CID 106596626
3-[3-hydroxypropyl(methyl)sulfamoyl]pyridine-2-carbothioamide
CID 114230219
3-[cyclopentyl(2-hydroxyethyl)sulfamoyl]pyridine-2-carbothioamide
CID 106596988
3-[methyl-(1-methylpiperidin-4-yl)sulfamoyl]pyridine-2-carbothioamide
CID 106596341
3-[cyclopropyl(propyl)sulfamoyl]pyridine-2-carbothioamide
CID 106596563
3-[cyclopropyl(2-hydroxyethyl)sulfamoyl]pyridine-2-carbothioamide
CID 106596981
2-amino-N-methyl-N-[(1-methylpiperidin-4-yl)methyl]pyridine-3-sulfonamide
CID 63234934

Frequently Asked Questions

What is the IUPAC name of 3-[cyclobutylmethyl(methyl)sulfamoyl]pyridine-2-carbothioamide?
The IUPAC name of 3-[cyclobutylmethyl(methyl)sulfamoyl]pyridine-2-carbothioamide (CID 106597236) is 3-[cyclobutylmethyl(methyl)sulfamoyl]pyridine-2-carbothioamide.
What is the SMILES notation for 3-[cyclobutylmethyl(methyl)sulfamoyl]pyridine-2-carbothioamide?
The canonical SMILES for 3-[cyclobutylmethyl(methyl)sulfamoyl]pyridine-2-carbothioamide is CN(CC1CCC1)S(=O)(=O)c1cccnc1C(N)=S.
What is the InChIKey of 3-[cyclobutylmethyl(methyl)sulfamoyl]pyridine-2-carbothioamide?
The InChIKey is MLEALYKEWURDMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2S2/c1-15(8-9-4-2-5-9)19(16,17)10-6-3-7-14-11(10)12(13)18/h3,6-7,9H,2,4-5,8H2,1H3,(H2,13,18).
What are the key properties of 3-[cyclobutylmethyl(methyl)sulfamoyl]pyridine-2-carbothioamide?
3-[cyclobutylmethyl(methyl)sulfamoyl]pyridine-2-carbothioamide has a molecular weight of 299.42 g/mol, XLogP of 1.14, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[cyclobutylmethyl(methyl)sulfamoyl]pyridine-2-carbothioamide is sourced from PubChem (CID 106597236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).