3-(aminomethyl)-N-cyclopentyl-N,5,5-trimethylthian-3-amine

C14H28N2S — CID 79958338

IUPAC3-(aminomethyl)-N-cyclopentyl-N,5,5-trimethylthian-3-amine
SMILESCN(C1CCCC1)C1(CN)CSCC(C)(C)C1
InChIInChI=1S/C14H28N2S/c1-13(2)8-14(9-15,11-17-10-13)16(3)12-6-4-5-7-12/h12H,4-11,15H2,1-3H3
InChIKeyTVIYUPGSUHABSK-UHFFFAOYSA-N
MW256.46 g/mol
LogP2.72
Rot. Bonds3

About 3-(aminomethyl)-N-cyclopentyl-N,5,5-trimethylthian-3-amine

3-(aminomethyl)-N-cyclopentyl-N,5,5-trimethylthian-3-amine (PubChem CID 79958338) has the molecular formula C14H28N2S and a molecular weight of 256.46 g/mol. Its IUPAC name is 3-(aminomethyl)-N-cyclopentyl-N,5,5-trimethylthian-3-amine.

Molecular Properties

Compound Name3-(aminomethyl)-N-cyclopentyl-N,5,5-trimethylthian-3-amine
PubChem CID79958338
Molecular FormulaC14H28N2S
Molecular Weight256.46 g/mol
Exact Mass256.20
IUPAC Name3-(aminomethyl)-N-cyclopentyl-N,5,5-trimethylthian-3-amine
SMILESCN(C1CCCC1)C1(CN)CSCC(C)(C)C1
InChIInChI=1S/C14H28N2S/c1-13(2)8-14(9-15,11-17-10-13)16(3)12-6-4-5-7-12/h12H,4-11,15H2,1-3H3
InChIKeyTVIYUPGSUHABSK-UHFFFAOYSA-N
XLogP2.72
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.46
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-N-cyclopentyl-N,5,5-trimethylthian-3-amine?
The IUPAC name of 3-(aminomethyl)-N-cyclopentyl-N,5,5-trimethylthian-3-amine (CID 79958338) is 3-(aminomethyl)-N-cyclopentyl-N,5,5-trimethylthian-3-amine.
What is the SMILES notation for 3-(aminomethyl)-N-cyclopentyl-N,5,5-trimethylthian-3-amine?
The canonical SMILES for 3-(aminomethyl)-N-cyclopentyl-N,5,5-trimethylthian-3-amine is CN(C1CCCC1)C1(CN)CSCC(C)(C)C1.
What is the InChIKey of 3-(aminomethyl)-N-cyclopentyl-N,5,5-trimethylthian-3-amine?
The InChIKey is TVIYUPGSUHABSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N2S/c1-13(2)8-14(9-15,11-17-10-13)16(3)12-6-4-5-7-12/h12H,4-11,15H2,1-3H3.
What are the key properties of 3-(aminomethyl)-N-cyclopentyl-N,5,5-trimethylthian-3-amine?
3-(aminomethyl)-N-cyclopentyl-N,5,5-trimethylthian-3-amine has a molecular weight of 256.46 g/mol, XLogP of 2.72, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-N-cyclopentyl-N,5,5-trimethylthian-3-amine is sourced from PubChem (CID 79958338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).