3-[4-(dimethylamino)butan-2-ylsulfamoyl]pyridine-2-carbothioamide

C12H20N4O2S2 — CID 106596928

IUPAC3-[4-(dimethylamino)butan-2-ylsulfamoyl]pyridine-2-carbothioamide
SMILESCC(CCN(C)C)NS(=O)(=O)c1cccnc1C(N)=S
InChIInChI=1S/C12H20N4O2S2/c1-9(6-8-16(2)3)15-20(17,18)10-5-4-7-14-11(10)12(13)19/h4-5,7,9,15H,6,8H2,1-3H3,(H2,13,19)
InChIKeyBBJXPHMMLRDFHK-UHFFFAOYSA-N
MW316.45 g/mol
LogP0.33
Rot. Bonds7

About 3-[4-(dimethylamino)butan-2-ylsulfamoyl]pyridine-2-carbothioamide

3-[4-(dimethylamino)butan-2-ylsulfamoyl]pyridine-2-carbothioamide (PubChem CID 106596928) has the molecular formula C12H20N4O2S2 and a molecular weight of 316.45 g/mol. Its IUPAC name is 3-[4-(dimethylamino)butan-2-ylsulfamoyl]pyridine-2-carbothioamide.

Molecular Properties

Compound Name3-[4-(dimethylamino)butan-2-ylsulfamoyl]pyridine-2-carbothioamide
PubChem CID106596928
Molecular FormulaC12H20N4O2S2
Molecular Weight316.45 g/mol
Exact Mass316.10
IUPAC Name3-[4-(dimethylamino)butan-2-ylsulfamoyl]pyridine-2-carbothioamide
SMILESCC(CCN(C)C)NS(=O)(=O)c1cccnc1C(N)=S
InChIInChI=1S/C12H20N4O2S2/c1-9(6-8-16(2)3)15-20(17,18)10-5-4-7-14-11(10)12(13)19/h4-5,7,9,15H,6,8H2,1-3H3,(H2,13,19)
InChIKeyBBJXPHMMLRDFHK-UHFFFAOYSA-N
XLogP0.33
TPSA88.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.45
LogP ≤ 50.33
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-(3,3-dimethylbutan-2-ylsulfamoyl)pyridine-2-carbothioamide
CID 106597826
3-(1-imidazol-1-ylpropan-2-ylsulfamoyl)pyridine-2-carbothioamide
CID 106596888
3-(1-cyclopropylethylsulfamoyl)pyridine-2-carbothioamide
CID 106596618
4-[4-(dimethylamino)butan-2-ylsulfamoyl]-3-methylbenzenecarbothioamide
CID 106997922
3-(dicyclopropylmethylsulfamoyl)pyridine-2-carbothioamide
CID 106596886
methyl 2-[(2-carbamothioyl-3-pyridinyl)sulfonylamino]-3-methylbutanoate
CID 106596603
N-[4-(dimethylamino)butan-2-yl]-3-fluoropyridine-2-sulfonamide
CID 103299907
3-(ethylsulfamoyl)pyridine-2-carbothioamide
CID 106596293
2-bromo-N-[(2R)-4-(dimethylamino)butan-2-yl]benzenesulfonamide
CID 94227411
3-(1-thiophen-2-ylpropylsulfamoyl)pyridine-2-carbothioamide
CID 106596907
N-[4-(dimethylamino)butan-2-yl]pyridine-3-sulfonamide
CID 71997346
3-(aminomethyl)-N-[4-(dimethylamino)butan-2-yl]-2-methylbenzenesulfonamide
CID 106054898

Frequently Asked Questions

What is the IUPAC name of 3-[4-(dimethylamino)butan-2-ylsulfamoyl]pyridine-2-carbothioamide?
The IUPAC name of 3-[4-(dimethylamino)butan-2-ylsulfamoyl]pyridine-2-carbothioamide (CID 106596928) is 3-[4-(dimethylamino)butan-2-ylsulfamoyl]pyridine-2-carbothioamide.
What is the SMILES notation for 3-[4-(dimethylamino)butan-2-ylsulfamoyl]pyridine-2-carbothioamide?
The canonical SMILES for 3-[4-(dimethylamino)butan-2-ylsulfamoyl]pyridine-2-carbothioamide is CC(CCN(C)C)NS(=O)(=O)c1cccnc1C(N)=S.
What is the InChIKey of 3-[4-(dimethylamino)butan-2-ylsulfamoyl]pyridine-2-carbothioamide?
The InChIKey is BBJXPHMMLRDFHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O2S2/c1-9(6-8-16(2)3)15-20(17,18)10-5-4-7-14-11(10)12(13)19/h4-5,7,9,15H,6,8H2,1-3H3,(H2,13,19).
What are the key properties of 3-[4-(dimethylamino)butan-2-ylsulfamoyl]pyridine-2-carbothioamide?
3-[4-(dimethylamino)butan-2-ylsulfamoyl]pyridine-2-carbothioamide has a molecular weight of 316.45 g/mol, XLogP of 0.33, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(dimethylamino)butan-2-ylsulfamoyl]pyridine-2-carbothioamide is sourced from PubChem (CID 106596928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).