N-(cycloheptylmethyl)thian-4-amine

C13H25NS — CID 115685592

IUPACN-(cycloheptylmethyl)thian-4-amine
SMILESC1CCCC(CNC2CCSCC2)CC1
InChIInChI=1S/C13H25NS/c1-2-4-6-12(5-3-1)11-14-13-7-9-15-10-8-13/h12-14H,1-11H2
InChIKeyIJKKLVKIALQZLO-UHFFFAOYSA-N
MW227.42 g/mol
LogP3.44
Rot. Bonds3

About N-(cycloheptylmethyl)thian-4-amine

N-(cycloheptylmethyl)thian-4-amine (PubChem CID 115685592) has the molecular formula C13H25NS and a molecular weight of 227.42 g/mol. Its IUPAC name is N-(cycloheptylmethyl)thian-4-amine.

Molecular Properties

Compound NameN-(cycloheptylmethyl)thian-4-amine
PubChem CID115685592
Molecular FormulaC13H25NS
Molecular Weight227.42 g/mol
Exact Mass227.17
IUPAC NameN-(cycloheptylmethyl)thian-4-amine
SMILESC1CCCC(CNC2CCSCC2)CC1
InChIInChI=1S/C13H25NS/c1-2-4-6-12(5-3-1)11-14-13-7-9-15-10-8-13/h12-14H,1-11H2
InChIKeyIJKKLVKIALQZLO-UHFFFAOYSA-N
XLogP3.44
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.42
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-(cycloheptylmethyl)thian-4-amine?
The IUPAC name of N-(cycloheptylmethyl)thian-4-amine (CID 115685592) is N-(cycloheptylmethyl)thian-4-amine.
What is the SMILES notation for N-(cycloheptylmethyl)thian-4-amine?
The canonical SMILES for N-(cycloheptylmethyl)thian-4-amine is C1CCCC(CNC2CCSCC2)CC1.
What is the InChIKey of N-(cycloheptylmethyl)thian-4-amine?
The InChIKey is IJKKLVKIALQZLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NS/c1-2-4-6-12(5-3-1)11-14-13-7-9-15-10-8-13/h12-14H,1-11H2.
What are the key properties of N-(cycloheptylmethyl)thian-4-amine?
N-(cycloheptylmethyl)thian-4-amine has a molecular weight of 227.42 g/mol, XLogP of 3.44, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cycloheptylmethyl)thian-4-amine is sourced from PubChem (CID 115685592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).