3-[3-hydroxypropyl(propan-2-yl)sulfamoyl]pyridine-2-carbothioamide

C12H19N3O3S2 — CID 106596982

IUPAC3-[3-hydroxypropyl(propan-2-yl)sulfamoyl]pyridine-2-carbothioamide
SMILESCC(C)N(CCCO)S(=O)(=O)c1cccnc1C(N)=S
InChIInChI=1S/C12H19N3O3S2/c1-9(2)15(7-4-8-16)20(17,18)10-5-3-6-14-11(10)12(13)19/h3,5-6,9,16H,4,7-8H2,1-2H3,(H2,13,19)
InChIKeyKNTDMSMLCLVZLE-UHFFFAOYSA-N
MW317.44 g/mol
LogP0.50
Rot. Bonds7

About 3-[3-hydroxypropyl(propan-2-yl)sulfamoyl]pyridine-2-carbothioamide

3-[3-hydroxypropyl(propan-2-yl)sulfamoyl]pyridine-2-carbothioamide (PubChem CID 106596982) has the molecular formula C12H19N3O3S2 and a molecular weight of 317.44 g/mol. Its IUPAC name is 3-[3-hydroxypropyl(propan-2-yl)sulfamoyl]pyridine-2-carbothioamide.

Molecular Properties

Compound Name3-[3-hydroxypropyl(propan-2-yl)sulfamoyl]pyridine-2-carbothioamide
PubChem CID106596982
Molecular FormulaC12H19N3O3S2
Molecular Weight317.44 g/mol
Exact Mass317.09
IUPAC Name3-[3-hydroxypropyl(propan-2-yl)sulfamoyl]pyridine-2-carbothioamide
SMILESCC(C)N(CCCO)S(=O)(=O)c1cccnc1C(N)=S
InChIInChI=1S/C12H19N3O3S2/c1-9(2)15(7-4-8-16)20(17,18)10-5-3-6-14-11(10)12(13)19/h3,5-6,9,16H,4,7-8H2,1-2H3,(H2,13,19)
InChIKeyKNTDMSMLCLVZLE-UHFFFAOYSA-N
XLogP0.50
TPSA96.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.44
LogP ≤ 50.50
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

3-[3-hydroxypropyl(methyl)sulfamoyl]pyridine-2-carbothioamide
CID 114230219
3-(dibutylsulfamoyl)pyridine-2-carbothioamide
CID 106596522
2-[2-hydroxyethyl(propan-2-yl)sulfamoyl]benzenecarbothioamide
CID 54995212
3-[cyclopropyl(2-hydroxyethyl)sulfamoyl]pyridine-2-carbothioamide
CID 106596981
3-[cyclopentyl(2-hydroxyethyl)sulfamoyl]pyridine-2-carbothioamide
CID 106596988
N-(3-hydroxypropyl)-2-methoxy-N-propan-2-ylbenzenesulfonamide
CID 54916342
3-[4-(dimethylamino)butan-2-ylsulfamoyl]pyridine-2-carbothioamide
CID 106596928
3-chloro-2-fluoro-N-(3-hydroxypropyl)-N-propan-2-ylbenzenesulfonamide
CID 54916249
3-[cyclopropyl(propyl)sulfamoyl]pyridine-2-carbothioamide
CID 106596563
3-[cyclobutyl(methyl)sulfamoyl]pyridine-2-carbothioamide
CID 106597902
3-[3-hydroxypropyl(propan-2-yl)amino]pyrazine-2-carbothioamide
CID 62684968
3-(ethylsulfamoyl)pyridine-2-carbothioamide
CID 106596293

Frequently Asked Questions

What is the IUPAC name of 3-[3-hydroxypropyl(propan-2-yl)sulfamoyl]pyridine-2-carbothioamide?
The IUPAC name of 3-[3-hydroxypropyl(propan-2-yl)sulfamoyl]pyridine-2-carbothioamide (CID 106596982) is 3-[3-hydroxypropyl(propan-2-yl)sulfamoyl]pyridine-2-carbothioamide.
What is the SMILES notation for 3-[3-hydroxypropyl(propan-2-yl)sulfamoyl]pyridine-2-carbothioamide?
The canonical SMILES for 3-[3-hydroxypropyl(propan-2-yl)sulfamoyl]pyridine-2-carbothioamide is CC(C)N(CCCO)S(=O)(=O)c1cccnc1C(N)=S.
What is the InChIKey of 3-[3-hydroxypropyl(propan-2-yl)sulfamoyl]pyridine-2-carbothioamide?
The InChIKey is KNTDMSMLCLVZLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O3S2/c1-9(2)15(7-4-8-16)20(17,18)10-5-3-6-14-11(10)12(13)19/h3,5-6,9,16H,4,7-8H2,1-2H3,(H2,13,19).
What are the key properties of 3-[3-hydroxypropyl(propan-2-yl)sulfamoyl]pyridine-2-carbothioamide?
3-[3-hydroxypropyl(propan-2-yl)sulfamoyl]pyridine-2-carbothioamide has a molecular weight of 317.44 g/mol, XLogP of 0.50, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-hydroxypropyl(propan-2-yl)sulfamoyl]pyridine-2-carbothioamide is sourced from PubChem (CID 106596982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).