N-(1-amino-3-methyl-1-oxobutan-2-yl)-5-carbamothioylpyridine-2-carboxamide

C12H16N4O2S — CID 106345629

IUPACN-(1-amino-3-methyl-1-oxobutan-2-yl)-5-carbamothioylpyridine-2-carboxamide
SMILESCC(C)C(NC(=O)c1ccc(C(N)=S)cn1)C(N)=O
InChIInChI=1S/C12H16N4O2S/c1-6(2)9(10(13)17)16-12(18)8-4-3-7(5-15-8)11(14)19/h3-6,9H,1-2H3,(H2,13,17)(H2,14,19)(H,16,18)
InChIKeyZPYLARFGXSQGRK-UHFFFAOYSA-N
MW280.35 g/mol
LogP-0.04
Rot. Bonds5

About N-(1-amino-3-methyl-1-oxobutan-2-yl)-5-carbamothioylpyridine-2-carboxamide

N-(1-amino-3-methyl-1-oxobutan-2-yl)-5-carbamothioylpyridine-2-carboxamide (PubChem CID 106345629) has the molecular formula C12H16N4O2S and a molecular weight of 280.35 g/mol. Its IUPAC name is N-(1-amino-3-methyl-1-oxobutan-2-yl)-5-carbamothioylpyridine-2-carboxamide.

Molecular Properties

Compound NameN-(1-amino-3-methyl-1-oxobutan-2-yl)-5-carbamothioylpyridine-2-carboxamide
PubChem CID106345629
Molecular FormulaC12H16N4O2S
Molecular Weight280.35 g/mol
Exact Mass280.10
IUPAC NameN-(1-amino-3-methyl-1-oxobutan-2-yl)-5-carbamothioylpyridine-2-carboxamide
SMILESCC(C)C(NC(=O)c1ccc(C(N)=S)cn1)C(N)=O
InChIInChI=1S/C12H16N4O2S/c1-6(2)9(10(13)17)16-12(18)8-4-3-7(5-15-8)11(14)19/h3-6,9H,1-2H3,(H2,13,17)(H2,14,19)(H,16,18)
InChIKeyZPYLARFGXSQGRK-UHFFFAOYSA-N
XLogP-0.04
TPSA111.10 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 5-0.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-carbamothioyl-N-(1-methylsulfanylpropan-2-yl)pyridine-2-carboxamide
CID 113472815
5-carbamothioyl-N-heptan-2-ylpyridine-2-carboxamide
CID 63750456
5-carbamothioyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]pyridine-2-carboxamide
CID 106281493
5-carbamothioyl-N-[1-[ethyl(methyl)amino]-1-oxopropan-2-yl]pyridine-2-carboxamide
CID 103110414
5-carbamothioyl-N-[1-(5-methylthiophen-2-yl)ethyl]pyridine-2-carboxamide
CID 63748667
N-[1-(3-bromophenyl)ethyl]-5-carbamothioylpyridine-2-carboxamide
CID 63748669
5-carbamothioyl-N-(1-thiophen-3-ylpropan-2-yl)pyridine-2-carboxamide
CID 63748666
5-carbamothioyl-N-phenylpyridine-2-carboxamide
CID 63723576
5-carbamothioyl-N-(3-methylpentan-3-yl)pyridine-2-carboxamide
CID 106329081
5-carbamothioyl-N-(1,2,4-triazin-3-yl)pyridine-2-carboxamide
CID 114388033
5-carbamothioyl-N-(7-methyloctyl)pyridine-2-carboxamide
CID 107815227
5-[(Z)-N'-hydroxycarbamimidoyl]-N-(3-methylbutan-2-yl)pyridine-2-carboxamide
CID 55231173

Frequently Asked Questions

What is the IUPAC name of N-(1-amino-3-methyl-1-oxobutan-2-yl)-5-carbamothioylpyridine-2-carboxamide?
The IUPAC name of N-(1-amino-3-methyl-1-oxobutan-2-yl)-5-carbamothioylpyridine-2-carboxamide (CID 106345629) is N-(1-amino-3-methyl-1-oxobutan-2-yl)-5-carbamothioylpyridine-2-carboxamide.
What is the SMILES notation for N-(1-amino-3-methyl-1-oxobutan-2-yl)-5-carbamothioylpyridine-2-carboxamide?
The canonical SMILES for N-(1-amino-3-methyl-1-oxobutan-2-yl)-5-carbamothioylpyridine-2-carboxamide is CC(C)C(NC(=O)c1ccc(C(N)=S)cn1)C(N)=O.
What is the InChIKey of N-(1-amino-3-methyl-1-oxobutan-2-yl)-5-carbamothioylpyridine-2-carboxamide?
The InChIKey is ZPYLARFGXSQGRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O2S/c1-6(2)9(10(13)17)16-12(18)8-4-3-7(5-15-8)11(14)19/h3-6,9H,1-2H3,(H2,13,17)(H2,14,19)(H,16,18).
What are the key properties of N-(1-amino-3-methyl-1-oxobutan-2-yl)-5-carbamothioylpyridine-2-carboxamide?
N-(1-amino-3-methyl-1-oxobutan-2-yl)-5-carbamothioylpyridine-2-carboxamide has a molecular weight of 280.35 g/mol, XLogP of -0.04, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-amino-3-methyl-1-oxobutan-2-yl)-5-carbamothioylpyridine-2-carboxamide is sourced from PubChem (CID 106345629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).