4,4-dimethyl-N-(2-methylpropoxy)thian-3-amine

C11H23NOS — CID 82710023

IUPAC4,4-dimethyl-N-(2-methylpropoxy)thian-3-amine
SMILESCC(C)CONC1CSCCC1(C)C
InChIInChI=1S/C11H23NOS/c1-9(2)7-13-12-10-8-14-6-5-11(10,3)4/h9-10,12H,5-8H2,1-4H3
InChIKeyWAXQESUGLMBHEZ-UHFFFAOYSA-N
MW217.38 g/mol
LogP2.70
Rot. Bonds4

About 4,4-dimethyl-N-(2-methylpropoxy)thian-3-amine

4,4-dimethyl-N-(2-methylpropoxy)thian-3-amine (PubChem CID 82710023) has the molecular formula C11H23NOS and a molecular weight of 217.38 g/mol. Its IUPAC name is 4,4-dimethyl-N-(2-methylpropoxy)thian-3-amine.

Molecular Properties

Compound Name4,4-dimethyl-N-(2-methylpropoxy)thian-3-amine
PubChem CID82710023
Molecular FormulaC11H23NOS
Molecular Weight217.38 g/mol
Exact Mass217.15
IUPAC Name4,4-dimethyl-N-(2-methylpropoxy)thian-3-amine
SMILESCC(C)CONC1CSCCC1(C)C
InChIInChI=1S/C11H23NOS/c1-9(2)7-13-12-10-8-14-6-5-11(10,3)4/h9-10,12H,5-8H2,1-4H3
InChIKeyWAXQESUGLMBHEZ-UHFFFAOYSA-N
XLogP2.70
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.38
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4,4-dimethyl-N-(2-methylpropoxy)thian-3-amine 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 4,4-dimethyl-N-(2-methylpropoxy)thian-3-amine?
The IUPAC name of 4,4-dimethyl-N-(2-methylpropoxy)thian-3-amine (CID 82710023) is 4,4-dimethyl-N-(2-methylpropoxy)thian-3-amine.
What is the SMILES notation for 4,4-dimethyl-N-(2-methylpropoxy)thian-3-amine?
The canonical SMILES for 4,4-dimethyl-N-(2-methylpropoxy)thian-3-amine is CC(C)CONC1CSCCC1(C)C.
What is the InChIKey of 4,4-dimethyl-N-(2-methylpropoxy)thian-3-amine?
The InChIKey is WAXQESUGLMBHEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23NOS/c1-9(2)7-13-12-10-8-14-6-5-11(10,3)4/h9-10,12H,5-8H2,1-4H3.
What are the key properties of 4,4-dimethyl-N-(2-methylpropoxy)thian-3-amine?
4,4-dimethyl-N-(2-methylpropoxy)thian-3-amine has a molecular weight of 217.38 g/mol, XLogP of 2.70, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-N-(2-methylpropoxy)thian-3-amine is sourced from PubChem (CID 82710023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).