2-[(2-carbamothioyl-3-pyridinyl)sulfonyl-propylamino]-N-methylacetamide

C12H18N4O3S2 — CID 106596962

IUPAC2-[(2-carbamothioyl-3-pyridinyl)sulfonyl-propylamino]-N-methylacetamide
SMILESCCCN(CC(=O)NC)S(=O)(=O)c1cccnc1C(N)=S
InChIInChI=1S/C12H18N4O3S2/c1-3-7-16(8-10(17)14-2)21(18,19)9-5-4-6-15-11(9)12(13)20/h4-6H,3,7-8H2,1-2H3,(H2,13,20)(H,14,17)
InChIKeyLHCLBGXSSBVRSA-UHFFFAOYSA-N
MW330.44 g/mol
LogP-0.14
Rot. Bonds7

About 2-[(2-carbamothioyl-3-pyridinyl)sulfonyl-propylamino]-N-methylacetamide

2-[(2-carbamothioyl-3-pyridinyl)sulfonyl-propylamino]-N-methylacetamide (PubChem CID 106596962) has the molecular formula C12H18N4O3S2 and a molecular weight of 330.44 g/mol. Its IUPAC name is 2-[(2-carbamothioyl-3-pyridinyl)sulfonyl-propylamino]-N-methylacetamide.

Molecular Properties

Compound Name2-[(2-carbamothioyl-3-pyridinyl)sulfonyl-propylamino]-N-methylacetamide
PubChem CID106596962
Molecular FormulaC12H18N4O3S2
Molecular Weight330.44 g/mol
Exact Mass330.08
IUPAC Name2-[(2-carbamothioyl-3-pyridinyl)sulfonyl-propylamino]-N-methylacetamide
SMILESCCCN(CC(=O)NC)S(=O)(=O)c1cccnc1C(N)=S
InChIInChI=1S/C12H18N4O3S2/c1-3-7-16(8-10(17)14-2)21(18,19)9-5-4-6-15-11(9)12(13)20/h4-6H,3,7-8H2,1-2H3,(H2,13,20)(H,14,17)
InChIKeyLHCLBGXSSBVRSA-UHFFFAOYSA-N
XLogP-0.14
TPSA105.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.44
LogP ≤ 5-0.14
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-(dibutylsulfamoyl)pyridine-2-carbothioamide
CID 106596522
3-[cyclopropyl(propyl)sulfamoyl]pyridine-2-carbothioamide
CID 106596563
3-[3-hydroxypropyl(methyl)sulfamoyl]pyridine-2-carbothioamide
CID 114230219
2-[(3-amino-2,4-difluorophenyl)sulfonyl-propylamino]-N-methylacetamide
CID 107343346
2-[(2-amino-3-pyridinyl)sulfonyl-propylamino]-N,N-dimethylacetamide
CID 65427421
3-(ethylsulfamoyl)pyridine-2-carbothioamide
CID 106596293
3-[cyclobutylmethyl(ethyl)sulfamoyl]pyridine-2-carbothioamide
CID 107398793
2-[(4-hydroxyphenyl)sulfonyl-propylamino]-N-methylacetamide
CID 54985267
2-[(6-chloro-3-pyridinyl)sulfonyl-propylamino]-N-methylacetamide
CID 47298920
2-[(4-amino-2-cyanophenyl)sulfonyl-propylamino]-N-methylacetamide
CID 61126807
4-[[2-(methylamino)-2-oxoethyl]-propylsulfamoyl]benzoic acid
CID 51087981
3-[3-hydroxypropyl(propan-2-yl)sulfamoyl]pyridine-2-carbothioamide
CID 106596982

Frequently Asked Questions

What is the IUPAC name of 2-[(2-carbamothioyl-3-pyridinyl)sulfonyl-propylamino]-N-methylacetamide?
The IUPAC name of 2-[(2-carbamothioyl-3-pyridinyl)sulfonyl-propylamino]-N-methylacetamide (CID 106596962) is 2-[(2-carbamothioyl-3-pyridinyl)sulfonyl-propylamino]-N-methylacetamide.
What is the SMILES notation for 2-[(2-carbamothioyl-3-pyridinyl)sulfonyl-propylamino]-N-methylacetamide?
The canonical SMILES for 2-[(2-carbamothioyl-3-pyridinyl)sulfonyl-propylamino]-N-methylacetamide is CCCN(CC(=O)NC)S(=O)(=O)c1cccnc1C(N)=S.
What is the InChIKey of 2-[(2-carbamothioyl-3-pyridinyl)sulfonyl-propylamino]-N-methylacetamide?
The InChIKey is LHCLBGXSSBVRSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O3S2/c1-3-7-16(8-10(17)14-2)21(18,19)9-5-4-6-15-11(9)12(13)20/h4-6H,3,7-8H2,1-2H3,(H2,13,20)(H,14,17).
What are the key properties of 2-[(2-carbamothioyl-3-pyridinyl)sulfonyl-propylamino]-N-methylacetamide?
2-[(2-carbamothioyl-3-pyridinyl)sulfonyl-propylamino]-N-methylacetamide has a molecular weight of 330.44 g/mol, XLogP of -0.14, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-carbamothioyl-3-pyridinyl)sulfonyl-propylamino]-N-methylacetamide is sourced from PubChem (CID 106596962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).