N-methyl-N-(2-methylbutanethioyl)propanamide

C9H17NOS — CID 155185491

IUPACN-methyl-N-(2-methylbutanethioyl)propanamide
SMILESCCC(=O)N(C)C(=S)C(C)CC
InChIInChI=1S/C9H17NOS/c1-5-7(3)9(12)10(4)8(11)6-2/h7H,5-6H2,1-4H3
InChIKeyZXFODOUOEXGKJU-UHFFFAOYSA-N
MW187.31 g/mol
LogP2.23
Rot. Bonds3

About N-methyl-N-(2-methylbutanethioyl)propanamide

N-methyl-N-(2-methylbutanethioyl)propanamide (PubChem CID 155185491) has the molecular formula C9H17NOS and a molecular weight of 187.31 g/mol. Its IUPAC name is N-methyl-N-(2-methylbutanethioyl)propanamide.

Molecular Properties

Compound NameN-methyl-N-(2-methylbutanethioyl)propanamide
PubChem CID155185491
Molecular FormulaC9H17NOS
Molecular Weight187.31 g/mol
Exact Mass187.10
IUPAC NameN-methyl-N-(2-methylbutanethioyl)propanamide
SMILESCCC(=O)N(C)C(=S)C(C)CC
InChIInChI=1S/C9H17NOS/c1-5-7(3)9(12)10(4)8(11)6-2/h7H,5-6H2,1-4H3
InChIKeyZXFODOUOEXGKJU-UHFFFAOYSA-N
XLogP2.23
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.31
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-acetyl-N-methylpropanamide;ethane
CID 143328121
4-methylhexane-3-thione
CID 145030562
N-ethanethioyl-N-propan-2-ylpropanamide
CID 175620978
N-acetyl-N,2-dimethylbutanamide;ethane
CID 177191863
N-methyl-N-(2-methylbutyl)propanamide
CID 20674100
(2R)-N-hydroxy-N,2-dimethylbutanamide
CID 171076136
N-but-1-en-2-yl-N-methylpropanamide
CID 59841328
N,N,5-trimethyl-4-oxoheptanamide
CID 88975124
N-ethyl-N,2-dimethylbutanamide
CID 89343843
N-(2-hydroxypropyl)-N-methylpropanamide
CID 18720717
N-methyl-N-[(2S)-3-oxobutan-2-yl]propanamide
CID 159278816
3-amino-N-methyl-N-pentan-3-yl-3-sulfanylidenepropanamide
CID 43571357

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-(2-methylbutanethioyl)propanamide?
The IUPAC name of N-methyl-N-(2-methylbutanethioyl)propanamide (CID 155185491) is N-methyl-N-(2-methylbutanethioyl)propanamide.
What is the SMILES notation for N-methyl-N-(2-methylbutanethioyl)propanamide?
The canonical SMILES for N-methyl-N-(2-methylbutanethioyl)propanamide is CCC(=O)N(C)C(=S)C(C)CC.
What is the InChIKey of N-methyl-N-(2-methylbutanethioyl)propanamide?
The InChIKey is ZXFODOUOEXGKJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NOS/c1-5-7(3)9(12)10(4)8(11)6-2/h7H,5-6H2,1-4H3.
What are the key properties of N-methyl-N-(2-methylbutanethioyl)propanamide?
N-methyl-N-(2-methylbutanethioyl)propanamide has a molecular weight of 187.31 g/mol, XLogP of 2.23, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-(2-methylbutanethioyl)propanamide is sourced from PubChem (CID 155185491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).