N-[2-(azepan-1-yl)ethyl]thian-4-amine

C13H26N2S — CID 60751888

IUPACN-[2-(azepan-1-yl)ethyl]thian-4-amine
SMILESC1CCCN(CCNC2CCSCC2)CC1
InChIInChI=1S/C13H26N2S/c1-2-4-9-15(8-3-1)10-7-14-13-5-11-16-12-6-13/h13-14H,1-12H2
InChIKeyIPKNDOJYXLTPMM-UHFFFAOYSA-N
MW242.43 g/mol
LogP2.35
Rot. Bonds4

About N-[2-(azepan-1-yl)ethyl]thian-4-amine

N-[2-(azepan-1-yl)ethyl]thian-4-amine (PubChem CID 60751888) has the molecular formula C13H26N2S and a molecular weight of 242.43 g/mol. Its IUPAC name is N-[2-(azepan-1-yl)ethyl]thian-4-amine.

Molecular Properties

Compound NameN-[2-(azepan-1-yl)ethyl]thian-4-amine
PubChem CID60751888
Molecular FormulaC13H26N2S
Molecular Weight242.43 g/mol
Exact Mass242.18
IUPAC NameN-[2-(azepan-1-yl)ethyl]thian-4-amine
SMILESC1CCCN(CCNC2CCSCC2)CC1
InChIInChI=1S/C13H26N2S/c1-2-4-9-15(8-3-1)10-7-14-13-5-11-16-12-6-13/h13-14H,1-12H2
InChIKeyIPKNDOJYXLTPMM-UHFFFAOYSA-N
XLogP2.35
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.43
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-N-(2-piperidin-1-ylethyl)thiolan-3-amine
CID 758325
N-(2-thiomorpholin-4-ylethyl)thian-4-amine
CID 115623278
N-(2-pyrrolidin-1-ylethyl)thiolan-3-amine
CID 43181582
N-[2-(azepan-1-yl)ethyl]cyclopropanamine
CID 54773126
N-(2-thiomorpholin-4-ylethyl)cyclohexanamine
CID 62573834
N-(2-pyrrolidin-1-ylethyl)cyclohexanamine
CID 43181622
N-(2-pyrrolidin-1-ylethyl)cyclopropanamine
CID 54773109
N-(2-thiomorpholin-4-ylethyl)cyclopentanamine
CID 60849284
(3R)-N-(2-piperidin-1-ylethyl)thian-3-amine
CID 94887182
N-[2-(azepan-1-yl)ethyl]-1-ethylpiperidin-4-amine
CID 61240570
N-(2-pyrrolidin-1-ylethyl)oxan-4-amine
CID 43608501
4-methyl-N-(2-pyrrolidin-1-ylethyl)cyclohexan-1-amine;dihydrochloride
CID 154577414

Frequently Asked Questions

What is the IUPAC name of N-[2-(azepan-1-yl)ethyl]thian-4-amine?
The IUPAC name of N-[2-(azepan-1-yl)ethyl]thian-4-amine (CID 60751888) is N-[2-(azepan-1-yl)ethyl]thian-4-amine.
What is the SMILES notation for N-[2-(azepan-1-yl)ethyl]thian-4-amine?
The canonical SMILES for N-[2-(azepan-1-yl)ethyl]thian-4-amine is C1CCCN(CCNC2CCSCC2)CC1.
What is the InChIKey of N-[2-(azepan-1-yl)ethyl]thian-4-amine?
The InChIKey is IPKNDOJYXLTPMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2S/c1-2-4-9-15(8-3-1)10-7-14-13-5-11-16-12-6-13/h13-14H,1-12H2.
What are the key properties of N-[2-(azepan-1-yl)ethyl]thian-4-amine?
N-[2-(azepan-1-yl)ethyl]thian-4-amine has a molecular weight of 242.43 g/mol, XLogP of 2.35, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(azepan-1-yl)ethyl]thian-4-amine is sourced from PubChem (CID 60751888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).