3-[(5,5-dimethylthian-3-yl)amino]-N-methylpropanamide

C11H22N2OS — CID 79958079

IUPAC3-[(5,5-dimethylthian-3-yl)amino]-N-methylpropanamide
SMILESCNC(=O)CCNC1CSCC(C)(C)C1
InChIInChI=1S/C11H22N2OS/c1-11(2)6-9(7-15-8-11)13-5-4-10(14)12-3/h9,13H,4-8H2,1-3H3,(H,12,14)
InChIKeyZSOHWBRZMUQBTD-UHFFFAOYSA-N
MW230.38 g/mol
LogP1.24
Rot. Bonds4

About 3-[(5,5-dimethylthian-3-yl)amino]-N-methylpropanamide

3-[(5,5-dimethylthian-3-yl)amino]-N-methylpropanamide (PubChem CID 79958079) has the molecular formula C11H22N2OS and a molecular weight of 230.38 g/mol. Its IUPAC name is 3-[(5,5-dimethylthian-3-yl)amino]-N-methylpropanamide.

Molecular Properties

Compound Name3-[(5,5-dimethylthian-3-yl)amino]-N-methylpropanamide
PubChem CID79958079
Molecular FormulaC11H22N2OS
Molecular Weight230.38 g/mol
Exact Mass230.15
IUPAC Name3-[(5,5-dimethylthian-3-yl)amino]-N-methylpropanamide
SMILESCNC(=O)CCNC1CSCC(C)(C)C1
InChIInChI=1S/C11H22N2OS/c1-11(2)6-9(7-15-8-11)13-5-4-10(14)12-3/h9,13H,4-8H2,1-3H3,(H,12,14)
InChIKeyZSOHWBRZMUQBTD-UHFFFAOYSA-N
XLogP1.24
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.38
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(5,5-dimethylthian-3-yl)amino]-N-methylpropanamide?
The IUPAC name of 3-[(5,5-dimethylthian-3-yl)amino]-N-methylpropanamide (CID 79958079) is 3-[(5,5-dimethylthian-3-yl)amino]-N-methylpropanamide.
What is the SMILES notation for 3-[(5,5-dimethylthian-3-yl)amino]-N-methylpropanamide?
The canonical SMILES for 3-[(5,5-dimethylthian-3-yl)amino]-N-methylpropanamide is CNC(=O)CCNC1CSCC(C)(C)C1.
What is the InChIKey of 3-[(5,5-dimethylthian-3-yl)amino]-N-methylpropanamide?
The InChIKey is ZSOHWBRZMUQBTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2OS/c1-11(2)6-9(7-15-8-11)13-5-4-10(14)12-3/h9,13H,4-8H2,1-3H3,(H,12,14).
What are the key properties of 3-[(5,5-dimethylthian-3-yl)amino]-N-methylpropanamide?
3-[(5,5-dimethylthian-3-yl)amino]-N-methylpropanamide has a molecular weight of 230.38 g/mol, XLogP of 1.24, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5,5-dimethylthian-3-yl)amino]-N-methylpropanamide is sourced from PubChem (CID 79958079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).