4-[[(5,5-dimethylthian-3-yl)amino]methyl]-N-methylbenzamide

C16H24N2OS — CID 79955054

IUPAC4-[[(5,5-dimethylthian-3-yl)amino]methyl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(CNC2CSCC(C)(C)C2)cc1
InChIInChI=1S/C16H24N2OS/c1-16(2)8-14(10-20-11-16)18-9-12-4-6-13(7-5-12)15(19)17-3/h4-7,14,18H,8-11H2,1-3H3,(H,17,19)
InChIKeyKIMQFWGNCAMKDP-UHFFFAOYSA-N
MW292.45 g/mol
LogP2.67
Rot. Bonds4

About 4-[[(5,5-dimethylthian-3-yl)amino]methyl]-N-methylbenzamide

4-[[(5,5-dimethylthian-3-yl)amino]methyl]-N-methylbenzamide (PubChem CID 79955054) has the molecular formula C16H24N2OS and a molecular weight of 292.45 g/mol. Its IUPAC name is 4-[[(5,5-dimethylthian-3-yl)amino]methyl]-N-methylbenzamide.

Molecular Properties

Compound Name4-[[(5,5-dimethylthian-3-yl)amino]methyl]-N-methylbenzamide
PubChem CID79955054
Molecular FormulaC16H24N2OS
Molecular Weight292.45 g/mol
Exact Mass292.16
IUPAC Name4-[[(5,5-dimethylthian-3-yl)amino]methyl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(CNC2CSCC(C)(C)C2)cc1
InChIInChI=1S/C16H24N2OS/c1-16(2)8-14(10-20-11-16)18-9-12-4-6-13(7-5-12)15(19)17-3/h4-7,14,18H,8-11H2,1-3H3,(H,17,19)
InChIKeyKIMQFWGNCAMKDP-UHFFFAOYSA-N
XLogP2.67
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.45
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[[(5,5-dimethylthian-3-yl)amino]methyl]-N-methylbenzamide?
The IUPAC name of 4-[[(5,5-dimethylthian-3-yl)amino]methyl]-N-methylbenzamide (CID 79955054) is 4-[[(5,5-dimethylthian-3-yl)amino]methyl]-N-methylbenzamide.
What is the SMILES notation for 4-[[(5,5-dimethylthian-3-yl)amino]methyl]-N-methylbenzamide?
The canonical SMILES for 4-[[(5,5-dimethylthian-3-yl)amino]methyl]-N-methylbenzamide is CNC(=O)c1ccc(CNC2CSCC(C)(C)C2)cc1.
What is the InChIKey of 4-[[(5,5-dimethylthian-3-yl)amino]methyl]-N-methylbenzamide?
The InChIKey is KIMQFWGNCAMKDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2OS/c1-16(2)8-14(10-20-11-16)18-9-12-4-6-13(7-5-12)15(19)17-3/h4-7,14,18H,8-11H2,1-3H3,(H,17,19).
What are the key properties of 4-[[(5,5-dimethylthian-3-yl)amino]methyl]-N-methylbenzamide?
4-[[(5,5-dimethylthian-3-yl)amino]methyl]-N-methylbenzamide has a molecular weight of 292.45 g/mol, XLogP of 2.67, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(5,5-dimethylthian-3-yl)amino]methyl]-N-methylbenzamide is sourced from PubChem (CID 79955054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).