2-[(6-carbamothioyl-3-pyridinyl)-methylamino]-N-propan-2-ylacetamide

C12H18N4OS — CID 113320870

IUPAC2-[(6-carbamothioyl-3-pyridinyl)-methylamino]-N-propan-2-ylacetamide
SMILESCC(C)NC(=O)CN(C)c1ccc(C(N)=S)nc1
InChIInChI=1S/C12H18N4OS/c1-8(2)15-11(17)7-16(3)9-4-5-10(12(13)18)14-6-9/h4-6,8H,7H2,1-3H3,(H2,13,18)(H,15,17)
InChIKeySLUSMMKTJPEQNE-UHFFFAOYSA-N
MW266.37 g/mol
LogP0.68
Rot. Bonds5

About 2-[(6-carbamothioyl-3-pyridinyl)-methylamino]-N-propan-2-ylacetamide

2-[(6-carbamothioyl-3-pyridinyl)-methylamino]-N-propan-2-ylacetamide (PubChem CID 113320870) has the molecular formula C12H18N4OS and a molecular weight of 266.37 g/mol. Its IUPAC name is 2-[(6-carbamothioyl-3-pyridinyl)-methylamino]-N-propan-2-ylacetamide.

Molecular Properties

Compound Name2-[(6-carbamothioyl-3-pyridinyl)-methylamino]-N-propan-2-ylacetamide
PubChem CID113320870
Molecular FormulaC12H18N4OS
Molecular Weight266.37 g/mol
Exact Mass266.12
IUPAC Name2-[(6-carbamothioyl-3-pyridinyl)-methylamino]-N-propan-2-ylacetamide
SMILESCC(C)NC(=O)CN(C)c1ccc(C(N)=S)nc1
InChIInChI=1S/C12H18N4OS/c1-8(2)15-11(17)7-16(3)9-4-5-10(12(13)18)14-6-9/h4-6,8H,7H2,1-3H3,(H2,13,18)(H,15,17)
InChIKeySLUSMMKTJPEQNE-UHFFFAOYSA-N
XLogP0.68
TPSA71.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.37
LogP ≤ 50.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-carbamothioylpyrimidin-2-yl)-methylamino]-N-propan-2-ylacetamide
CID 107547064
methyl 3-[(6-carbamothioyl-3-pyridinyl)-methylamino]-2-methylpropanoate
CID 115488441
2-(4-carbamothioyl-3-fluoro-N-methylanilino)-N-propan-2-ylacetamide
CID 115368148
2-(2-carbamothioyl-N,6-dimethylanilino)-N-propan-2-ylacetamide
CID 107108094
2-[(6-carbamothioyl-3-pyridinyl)sulfonylamino]-N-propan-2-ylacetamide
CID 114614169
3-[(6-carbamothioyl-3-pyridinyl)sulfonylamino]-N-propan-2-ylpropanamide
CID 114614674
3-[(5-carbamothioylpyrazin-2-yl)amino]-N-propan-2-ylpropanamide
CID 113410633
5-[butyl(methyl)amino]-N-propan-2-ylpyridine-2-carboxamide
CID 109179517
5-amino-6-[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]pyridine-2-carboxylic acid
CID 114406077
2-[[6-(aminomethyl)-3-pyridinyl]-methylamino]-N-methylacetamide
CID 115486849
5-amino-2-[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]pyridine-3-carboxamide
CID 55005406
5-[propan-2-yl(propyl)amino]pyridine-2-carbothioamide
CID 115488219

Frequently Asked Questions

What is the IUPAC name of 2-[(6-carbamothioyl-3-pyridinyl)-methylamino]-N-propan-2-ylacetamide?
The IUPAC name of 2-[(6-carbamothioyl-3-pyridinyl)-methylamino]-N-propan-2-ylacetamide (CID 113320870) is 2-[(6-carbamothioyl-3-pyridinyl)-methylamino]-N-propan-2-ylacetamide.
What is the SMILES notation for 2-[(6-carbamothioyl-3-pyridinyl)-methylamino]-N-propan-2-ylacetamide?
The canonical SMILES for 2-[(6-carbamothioyl-3-pyridinyl)-methylamino]-N-propan-2-ylacetamide is CC(C)NC(=O)CN(C)c1ccc(C(N)=S)nc1.
What is the InChIKey of 2-[(6-carbamothioyl-3-pyridinyl)-methylamino]-N-propan-2-ylacetamide?
The InChIKey is SLUSMMKTJPEQNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4OS/c1-8(2)15-11(17)7-16(3)9-4-5-10(12(13)18)14-6-9/h4-6,8H,7H2,1-3H3,(H2,13,18)(H,15,17).
What are the key properties of 2-[(6-carbamothioyl-3-pyridinyl)-methylamino]-N-propan-2-ylacetamide?
2-[(6-carbamothioyl-3-pyridinyl)-methylamino]-N-propan-2-ylacetamide has a molecular weight of 266.37 g/mol, XLogP of 0.68, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-carbamothioyl-3-pyridinyl)-methylamino]-N-propan-2-ylacetamide is sourced from PubChem (CID 113320870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).