N,N-dimethyl-3-(2-oxocyclohexyl)butanethioamide

C12H21NOS — CID 12500659

IUPACN,N-dimethyl-3-(2-oxocyclohexyl)butanethioamide
SMILESCC(CC(=S)N(C)C)C1CCCCC1=O
InChIInChI=1S/C12H21NOS/c1-9(8-12(15)13(2)3)10-6-4-5-7-11(10)14/h9-10H,4-8H2,1-3H3
InChIKeyPKHRQCYKHIQYNM-UHFFFAOYSA-N
MW227.37 g/mol
LogP2.66
Rot. Bonds3

About N,N-dimethyl-3-(2-oxocyclohexyl)butanethioamide

N,N-dimethyl-3-(2-oxocyclohexyl)butanethioamide (PubChem CID 12500659) has the molecular formula C12H21NOS and a molecular weight of 227.37 g/mol. Its IUPAC name is N,N-dimethyl-3-(2-oxocyclohexyl)butanethioamide.

Molecular Properties

Compound NameN,N-dimethyl-3-(2-oxocyclohexyl)butanethioamide
PubChem CID12500659
Molecular FormulaC12H21NOS
Molecular Weight227.37 g/mol
Exact Mass227.13
IUPAC NameN,N-dimethyl-3-(2-oxocyclohexyl)butanethioamide
SMILESCC(CC(=S)N(C)C)C1CCCCC1=O
InChIInChI=1S/C12H21NOS/c1-9(8-12(15)13(2)3)10-6-4-5-7-11(10)14/h9-10H,4-8H2,1-3H3
InChIKeyPKHRQCYKHIQYNM-UHFFFAOYSA-N
XLogP2.66
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.37
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N,N-dimethyl-3-(2-oxocyclohexyl)butanethioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-3-(2-oxocyclohexyl)butanethioamide?
The IUPAC name of N,N-dimethyl-3-(2-oxocyclohexyl)butanethioamide (CID 12500659) is N,N-dimethyl-3-(2-oxocyclohexyl)butanethioamide.
What is the SMILES notation for N,N-dimethyl-3-(2-oxocyclohexyl)butanethioamide?
The canonical SMILES for N,N-dimethyl-3-(2-oxocyclohexyl)butanethioamide is CC(CC(=S)N(C)C)C1CCCCC1=O.
What is the InChIKey of N,N-dimethyl-3-(2-oxocyclohexyl)butanethioamide?
The InChIKey is PKHRQCYKHIQYNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NOS/c1-9(8-12(15)13(2)3)10-6-4-5-7-11(10)14/h9-10H,4-8H2,1-3H3.
What are the key properties of N,N-dimethyl-3-(2-oxocyclohexyl)butanethioamide?
N,N-dimethyl-3-(2-oxocyclohexyl)butanethioamide has a molecular weight of 227.37 g/mol, XLogP of 2.66, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-3-(2-oxocyclohexyl)butanethioamide is sourced from PubChem (CID 12500659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).