5-[3-(dimethylamino)propyl-methylsulfamoyl]pyridine-2-carbothioamide

C12H20N4O2S2 — CID 114614476

IUPAC5-[3-(dimethylamino)propyl-methylsulfamoyl]pyridine-2-carbothioamide
SMILESCN(C)CCCN(C)S(=O)(=O)c1ccc(C(N)=S)nc1
InChIInChI=1S/C12H20N4O2S2/c1-15(2)7-4-8-16(3)20(17,18)10-5-6-11(12(13)19)14-9-10/h5-6,9H,4,7-8H2,1-3H3,(H2,13,19)
InChIKeyNCXBWGVXMGNPBW-UHFFFAOYSA-N
MW316.45 g/mol
LogP0.29
Rot. Bonds7

About 5-[3-(dimethylamino)propyl-methylsulfamoyl]pyridine-2-carbothioamide

5-[3-(dimethylamino)propyl-methylsulfamoyl]pyridine-2-carbothioamide (PubChem CID 114614476) has the molecular formula C12H20N4O2S2 and a molecular weight of 316.45 g/mol. Its IUPAC name is 5-[3-(dimethylamino)propyl-methylsulfamoyl]pyridine-2-carbothioamide.

Molecular Properties

Compound Name5-[3-(dimethylamino)propyl-methylsulfamoyl]pyridine-2-carbothioamide
PubChem CID114614476
Molecular FormulaC12H20N4O2S2
Molecular Weight316.45 g/mol
Exact Mass316.10
IUPAC Name5-[3-(dimethylamino)propyl-methylsulfamoyl]pyridine-2-carbothioamide
SMILESCN(C)CCCN(C)S(=O)(=O)c1ccc(C(N)=S)nc1
InChIInChI=1S/C12H20N4O2S2/c1-15(2)7-4-8-16(3)20(17,18)10-5-6-11(12(13)19)14-9-10/h5-6,9H,4,7-8H2,1-3H3,(H2,13,19)
InChIKeyNCXBWGVXMGNPBW-UHFFFAOYSA-N
XLogP0.29
TPSA79.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.45
LogP ≤ 50.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-(dimethylsulfamoyl)pyridine-2-carbothioamide
CID 114614067
5-[2-(dimethylamino)ethylsulfamoyl]pyridine-2-carbothioamide
CID 114613962
5-[cyclopentylmethyl(methyl)sulfamoyl]pyridine-2-carbothioamide
CID 114614470
5-[bis(2-hydroxyethyl)sulfamoyl]pyridine-2-carbothioamide
CID 114614213
5-[methyl(1H-pyrazol-4-ylmethyl)sulfamoyl]pyridine-2-carbothioamide
CID 114614500
5-[propan-2-yl(propyl)sulfamoyl]pyridine-2-carbothioamide
CID 114614117
5-[methyl(pentan-2-yl)sulfamoyl]pyridine-2-carbothioamide
CID 114614174
2-[(6-carbamothioyl-3-pyridinyl)sulfonyl-methylamino]-N-cyclopropylacetamide
CID 114614334
5-[methyl-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]sulfamoyl]pyridine-2-carbothioamide
CID 114614521
5-[methyl-(4-methylphenyl)sulfamoyl]pyridine-2-carbothioamide
CID 114614394
5-[ethyl(2,2,2-trifluoroethyl)sulfamoyl]pyridine-2-carbothioamide
CID 114614340
4-(aminomethyl)-N-[3-(dimethylamino)propyl]-N-methylbenzenesulfonamide
CID 55225592

Frequently Asked Questions

What is the IUPAC name of 5-[3-(dimethylamino)propyl-methylsulfamoyl]pyridine-2-carbothioamide?
The IUPAC name of 5-[3-(dimethylamino)propyl-methylsulfamoyl]pyridine-2-carbothioamide (CID 114614476) is 5-[3-(dimethylamino)propyl-methylsulfamoyl]pyridine-2-carbothioamide.
What is the SMILES notation for 5-[3-(dimethylamino)propyl-methylsulfamoyl]pyridine-2-carbothioamide?
The canonical SMILES for 5-[3-(dimethylamino)propyl-methylsulfamoyl]pyridine-2-carbothioamide is CN(C)CCCN(C)S(=O)(=O)c1ccc(C(N)=S)nc1.
What is the InChIKey of 5-[3-(dimethylamino)propyl-methylsulfamoyl]pyridine-2-carbothioamide?
The InChIKey is NCXBWGVXMGNPBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O2S2/c1-15(2)7-4-8-16(3)20(17,18)10-5-6-11(12(13)19)14-9-10/h5-6,9H,4,7-8H2,1-3H3,(H2,13,19).
What are the key properties of 5-[3-(dimethylamino)propyl-methylsulfamoyl]pyridine-2-carbothioamide?
5-[3-(dimethylamino)propyl-methylsulfamoyl]pyridine-2-carbothioamide has a molecular weight of 316.45 g/mol, XLogP of 0.29, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(dimethylamino)propyl-methylsulfamoyl]pyridine-2-carbothioamide is sourced from PubChem (CID 114614476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).