N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-1-(thian-2-yl)methanamine

C14H23NS — CID 80595343

IUPACN-(2-bicyclo[2.2.1]hept-5-enylmethyl)-1-(thian-2-yl)methanamine
SMILESC1=CC2CC1CC2CNCC1CCCCS1
InChIInChI=1S/C14H23NS/c1-2-6-16-14(3-1)10-15-9-13-8-11-4-5-12(13)7-11/h4-5,11-15H,1-3,6-10H2
InChIKeyGZKQHWKDTVOZHT-UHFFFAOYSA-N
MW237.41 g/mol
LogP3.07
Rot. Bonds4

About N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-1-(thian-2-yl)methanamine

N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-1-(thian-2-yl)methanamine (PubChem CID 80595343) has the molecular formula C14H23NS and a molecular weight of 237.41 g/mol. Its IUPAC name is N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-1-(thian-2-yl)methanamine.

Molecular Properties

Compound NameN-(2-bicyclo[2.2.1]hept-5-enylmethyl)-1-(thian-2-yl)methanamine
PubChem CID80595343
Molecular FormulaC14H23NS
Molecular Weight237.41 g/mol
Exact Mass237.16
IUPAC NameN-(2-bicyclo[2.2.1]hept-5-enylmethyl)-1-(thian-2-yl)methanamine
SMILESC1=CC2CC1CC2CNCC1CCCCS1
InChIInChI=1S/C14H23NS/c1-2-6-16-14(3-1)10-15-9-13-8-11-4-5-12(13)7-11/h4-5,11-15H,1-3,6-10H2
InChIKeyGZKQHWKDTVOZHT-UHFFFAOYSA-N
XLogP3.07
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.41
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-1-(thian-2-yl)methanamine?
The IUPAC name of N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-1-(thian-2-yl)methanamine (CID 80595343) is N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-1-(thian-2-yl)methanamine.
What is the SMILES notation for N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-1-(thian-2-yl)methanamine?
The canonical SMILES for N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-1-(thian-2-yl)methanamine is C1=CC2CC1CC2CNCC1CCCCS1.
What is the InChIKey of N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-1-(thian-2-yl)methanamine?
The InChIKey is GZKQHWKDTVOZHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NS/c1-2-6-16-14(3-1)10-15-9-13-8-11-4-5-12(13)7-11/h4-5,11-15H,1-3,6-10H2.
What are the key properties of N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-1-(thian-2-yl)methanamine?
N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-1-(thian-2-yl)methanamine has a molecular weight of 237.41 g/mol, XLogP of 3.07, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-1-(thian-2-yl)methanamine is sourced from PubChem (CID 80595343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).