3-[(6-carbamothioyl-3-pyridinyl)sulfonylamino]-N-propan-2-ylpropanamide

C12H18N4O3S2 — CID 114614674

IUPAC3-[(6-carbamothioyl-3-pyridinyl)sulfonylamino]-N-propan-2-ylpropanamide
SMILESCC(C)NC(=O)CCNS(=O)(=O)c1ccc(C(N)=S)nc1
InChIInChI=1S/C12H18N4O3S2/c1-8(2)16-11(17)5-6-15-21(18,19)9-3-4-10(12(13)20)14-7-9/h3-4,7-8,15H,5-6H2,1-2H3,(H2,13,20)(H,16,17)
InChIKeyXHKKQSPIXFBHOQ-UHFFFAOYSA-N
MW330.44 g/mol
LogP-0.09
Rot. Bonds7

About 3-[(6-carbamothioyl-3-pyridinyl)sulfonylamino]-N-propan-2-ylpropanamide

3-[(6-carbamothioyl-3-pyridinyl)sulfonylamino]-N-propan-2-ylpropanamide (PubChem CID 114614674) has the molecular formula C12H18N4O3S2 and a molecular weight of 330.44 g/mol. Its IUPAC name is 3-[(6-carbamothioyl-3-pyridinyl)sulfonylamino]-N-propan-2-ylpropanamide.

Molecular Properties

Compound Name3-[(6-carbamothioyl-3-pyridinyl)sulfonylamino]-N-propan-2-ylpropanamide
PubChem CID114614674
Molecular FormulaC12H18N4O3S2
Molecular Weight330.44 g/mol
Exact Mass330.08
IUPAC Name3-[(6-carbamothioyl-3-pyridinyl)sulfonylamino]-N-propan-2-ylpropanamide
SMILESCC(C)NC(=O)CCNS(=O)(=O)c1ccc(C(N)=S)nc1
InChIInChI=1S/C12H18N4O3S2/c1-8(2)16-11(17)5-6-15-21(18,19)9-3-4-10(12(13)20)14-7-9/h3-4,7-8,15H,5-6H2,1-2H3,(H2,13,20)(H,16,17)
InChIKeyXHKKQSPIXFBHOQ-UHFFFAOYSA-N
XLogP-0.09
TPSA114.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.44
LogP ≤ 5-0.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(6-carbamothioyl-3-pyridinyl)sulfonylamino]-N-propan-2-ylacetamide
CID 114614169
3-[(6-carbamothioyl-3-pyridinyl)sulfonylamino]-N-cyclopropylpropanamide
CID 114614582
3-[[6-(aminomethyl)-3-pyridinyl]sulfonylamino]-N-butan-2-ylpropanamide
CID 114613390
5-[2-(dimethylamino)ethylsulfamoyl]pyridine-2-carbothioamide
CID 114613962
5-(3,3,3-trifluoropropylsulfamoyl)pyridine-2-carbothioamide
CID 114614446
3-[(5-carbamothioylpyrazin-2-yl)amino]-N-propan-2-ylpropanamide
CID 113410633
5-(2-cyclohexylethylsulfamoyl)pyridine-2-carbothioamide
CID 114614203
3-[(3,4-difluorophenyl)sulfonylamino]-N-propan-2-ylpropanamide
CID 24539448
5-(2,2-dimethylbutylsulfamoyl)pyridine-2-carbothioamide
CID 103461809
5-(2-pyridin-2-ylethylsulfamoyl)pyridine-2-carbothioamide
CID 114614071
5-[(3,4-dimethylphenyl)sulfamoyl]pyridine-2-carbothioamide
CID 114614064
N-propan-2-yl-3-[[4-(trifluoromethoxy)phenyl]sulfonylamino]propanamide
CID 27648395

Frequently Asked Questions

What is the IUPAC name of 3-[(6-carbamothioyl-3-pyridinyl)sulfonylamino]-N-propan-2-ylpropanamide?
The IUPAC name of 3-[(6-carbamothioyl-3-pyridinyl)sulfonylamino]-N-propan-2-ylpropanamide (CID 114614674) is 3-[(6-carbamothioyl-3-pyridinyl)sulfonylamino]-N-propan-2-ylpropanamide.
What is the SMILES notation for 3-[(6-carbamothioyl-3-pyridinyl)sulfonylamino]-N-propan-2-ylpropanamide?
The canonical SMILES for 3-[(6-carbamothioyl-3-pyridinyl)sulfonylamino]-N-propan-2-ylpropanamide is CC(C)NC(=O)CCNS(=O)(=O)c1ccc(C(N)=S)nc1.
What is the InChIKey of 3-[(6-carbamothioyl-3-pyridinyl)sulfonylamino]-N-propan-2-ylpropanamide?
The InChIKey is XHKKQSPIXFBHOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O3S2/c1-8(2)16-11(17)5-6-15-21(18,19)9-3-4-10(12(13)20)14-7-9/h3-4,7-8,15H,5-6H2,1-2H3,(H2,13,20)(H,16,17).
What are the key properties of 3-[(6-carbamothioyl-3-pyridinyl)sulfonylamino]-N-propan-2-ylpropanamide?
3-[(6-carbamothioyl-3-pyridinyl)sulfonylamino]-N-propan-2-ylpropanamide has a molecular weight of 330.44 g/mol, XLogP of -0.09, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-carbamothioyl-3-pyridinyl)sulfonylamino]-N-propan-2-ylpropanamide is sourced from PubChem (CID 114614674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).