N-butyl-N-[2-(methylamino)-3-oxobutan-2-yl]ethanethioamide

C11H22N2OS — CID 146384280

IUPACN-butyl-N-[2-(methylamino)-3-oxobutan-2-yl]ethanethioamide
SMILESCCCCN(C(C)=S)C(C)(NC)C(C)=O
InChIInChI=1S/C11H22N2OS/c1-6-7-8-13(10(3)15)11(4,12-5)9(2)14/h12H,6-8H2,1-5H3
InChIKeyCHJNGIMXMIGXFB-UHFFFAOYSA-N
MW230.38 g/mol
LogP1.96
Rot. Bonds6

About N-butyl-N-[2-(methylamino)-3-oxobutan-2-yl]ethanethioamide

N-butyl-N-[2-(methylamino)-3-oxobutan-2-yl]ethanethioamide (PubChem CID 146384280) has the molecular formula C11H22N2OS and a molecular weight of 230.38 g/mol. Its IUPAC name is N-butyl-N-[2-(methylamino)-3-oxobutan-2-yl]ethanethioamide.

Molecular Properties

Compound NameN-butyl-N-[2-(methylamino)-3-oxobutan-2-yl]ethanethioamide
PubChem CID146384280
Molecular FormulaC11H22N2OS
Molecular Weight230.38 g/mol
Exact Mass230.15
IUPAC NameN-butyl-N-[2-(methylamino)-3-oxobutan-2-yl]ethanethioamide
SMILESCCCCN(C(C)=S)C(C)(NC)C(C)=O
InChIInChI=1S/C11H22N2OS/c1-6-7-8-13(10(3)15)11(4,12-5)9(2)14/h12H,6-8H2,1-5H3
InChIKeyCHJNGIMXMIGXFB-UHFFFAOYSA-N
XLogP1.96
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.38
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-[butyl(methyl)amino]-3,3-dimethylbutan-2-one
CID 66453152
3-methyl-3-(methylamino)octanoic acid
CID 80558530
N-butyl-2-carbamothioyl-N-cyclopropyl-2-methylbutanamide
CID 114292035
(3S)-4-cyclohexyl-3-methyl-3-(methylamino)butan-2-one
CID 155643549
1,1-dibutyl-3-tert-butylurea
CID 11413547
(3S)-5-cyclohexyl-3-methyl-3-(methylamino)pentan-2-one
CID 155643546
3-[[butyl(ethyl)carbamoyl]-cyclopropylamino]propanoic acid
CID 61185694
3-[acetyl(butyl)carbamothioyl]sulfanylpropanoic acid
CID 119093220
2-methyl-2-(methylamino)pentadecanoic acid
CID 90221334
2-methyl-2-(methylamino)nonanoic acid
CID 43753674
2-methyl-2-(methylamino)heptanamide
CID 80557436
2-methyl-2-(methylamino)heptan-3-one
CID 116566324

Frequently Asked Questions

What is the IUPAC name of N-butyl-N-[2-(methylamino)-3-oxobutan-2-yl]ethanethioamide?
The IUPAC name of N-butyl-N-[2-(methylamino)-3-oxobutan-2-yl]ethanethioamide (CID 146384280) is N-butyl-N-[2-(methylamino)-3-oxobutan-2-yl]ethanethioamide.
What is the SMILES notation for N-butyl-N-[2-(methylamino)-3-oxobutan-2-yl]ethanethioamide?
The canonical SMILES for N-butyl-N-[2-(methylamino)-3-oxobutan-2-yl]ethanethioamide is CCCCN(C(C)=S)C(C)(NC)C(C)=O.
What is the InChIKey of N-butyl-N-[2-(methylamino)-3-oxobutan-2-yl]ethanethioamide?
The InChIKey is CHJNGIMXMIGXFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2OS/c1-6-7-8-13(10(3)15)11(4,12-5)9(2)14/h12H,6-8H2,1-5H3.
What are the key properties of N-butyl-N-[2-(methylamino)-3-oxobutan-2-yl]ethanethioamide?
N-butyl-N-[2-(methylamino)-3-oxobutan-2-yl]ethanethioamide has a molecular weight of 230.38 g/mol, XLogP of 1.96, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N-[2-(methylamino)-3-oxobutan-2-yl]ethanethioamide is sourced from PubChem (CID 146384280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).