N-(3-ethyl-2-methylcyclopentyl)-5,5-dimethylthian-3-amine

C15H29NS — CID 79958329

IUPACN-(3-ethyl-2-methylcyclopentyl)-5,5-dimethylthian-3-amine
SMILESCCC1CCC(NC2CSCC(C)(C)C2)C1C
InChIInChI=1S/C15H29NS/c1-5-12-6-7-14(11(12)2)16-13-8-15(3,4)10-17-9-13/h11-14,16H,5-10H2,1-4H3
InChIKeyKRKUXEZKALLGPE-UHFFFAOYSA-N
MW255.47 g/mol
LogP3.93
Rot. Bonds3

About N-(3-ethyl-2-methylcyclopentyl)-5,5-dimethylthian-3-amine

N-(3-ethyl-2-methylcyclopentyl)-5,5-dimethylthian-3-amine (PubChem CID 79958329) has the molecular formula C15H29NS and a molecular weight of 255.47 g/mol. Its IUPAC name is N-(3-ethyl-2-methylcyclopentyl)-5,5-dimethylthian-3-amine.

Molecular Properties

Compound NameN-(3-ethyl-2-methylcyclopentyl)-5,5-dimethylthian-3-amine
PubChem CID79958329
Molecular FormulaC15H29NS
Molecular Weight255.47 g/mol
Exact Mass255.20
IUPAC NameN-(3-ethyl-2-methylcyclopentyl)-5,5-dimethylthian-3-amine
SMILESCCC1CCC(NC2CSCC(C)(C)C2)C1C
InChIInChI=1S/C15H29NS/c1-5-12-6-7-14(11(12)2)16-13-8-15(3,4)10-17-9-13/h11-14,16H,5-10H2,1-4H3
InChIKeyKRKUXEZKALLGPE-UHFFFAOYSA-N
XLogP3.93
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.47
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-(3-ethyl-2-methylcyclopentyl)-5,5-dimethylthian-3-amine?
The IUPAC name of N-(3-ethyl-2-methylcyclopentyl)-5,5-dimethylthian-3-amine (CID 79958329) is N-(3-ethyl-2-methylcyclopentyl)-5,5-dimethylthian-3-amine.
What is the SMILES notation for N-(3-ethyl-2-methylcyclopentyl)-5,5-dimethylthian-3-amine?
The canonical SMILES for N-(3-ethyl-2-methylcyclopentyl)-5,5-dimethylthian-3-amine is CCC1CCC(NC2CSCC(C)(C)C2)C1C.
What is the InChIKey of N-(3-ethyl-2-methylcyclopentyl)-5,5-dimethylthian-3-amine?
The InChIKey is KRKUXEZKALLGPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29NS/c1-5-12-6-7-14(11(12)2)16-13-8-15(3,4)10-17-9-13/h11-14,16H,5-10H2,1-4H3.
What are the key properties of N-(3-ethyl-2-methylcyclopentyl)-5,5-dimethylthian-3-amine?
N-(3-ethyl-2-methylcyclopentyl)-5,5-dimethylthian-3-amine has a molecular weight of 255.47 g/mol, XLogP of 3.93, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethyl-2-methylcyclopentyl)-5,5-dimethylthian-3-amine is sourced from PubChem (CID 79958329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).