N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]thian-4-amine

C14H25NS — CID 43394821

IUPACN-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]thian-4-amine
SMILESCC(NC1CCSCC1)C1CC2CCC1C2
InChIInChI=1S/C14H25NS/c1-10(15-13-4-6-16-7-5-13)14-9-11-2-3-12(14)8-11/h10-15H,2-9H2,1H3
InChIKeyVDFDQVWKSCSHTF-UHFFFAOYSA-N
MW239.43 g/mol
LogP3.30
Rot. Bonds3

About N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]thian-4-amine

N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]thian-4-amine (PubChem CID 43394821) has the molecular formula C14H25NS and a molecular weight of 239.43 g/mol. Its IUPAC name is N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]thian-4-amine.

Molecular Properties

Compound NameN-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]thian-4-amine
PubChem CID43394821
Molecular FormulaC14H25NS
Molecular Weight239.43 g/mol
Exact Mass239.17
IUPAC NameN-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]thian-4-amine
SMILESCC(NC1CCSCC1)C1CC2CCC1C2
InChIInChI=1S/C14H25NS/c1-10(15-13-4-6-16-7-5-13)14-9-11-2-3-12(14)8-11/h10-15H,2-9H2,1H3
InChIKeyVDFDQVWKSCSHTF-UHFFFAOYSA-N
XLogP3.30
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.43
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]thian-4-amine?
The IUPAC name of N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]thian-4-amine (CID 43394821) is N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]thian-4-amine.
What is the SMILES notation for N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]thian-4-amine?
The canonical SMILES for N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]thian-4-amine is CC(NC1CCSCC1)C1CC2CCC1C2.
What is the InChIKey of N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]thian-4-amine?
The InChIKey is VDFDQVWKSCSHTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NS/c1-10(15-13-4-6-16-7-5-13)14-9-11-2-3-12(14)8-11/h10-15H,2-9H2,1H3.
What are the key properties of N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]thian-4-amine?
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]thian-4-amine has a molecular weight of 239.43 g/mol, XLogP of 3.30, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]thian-4-amine is sourced from PubChem (CID 43394821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).