N-(cyclohexylmethyl)-5-thiatricyclo[8.4.0.02,6]tetradeca-1,3,9,11,13-pentaen-3-amine

C20H25NS — CID 87647614

IUPACN-(cyclohexylmethyl)-5-thiatricyclo[8.4.0.02,6]tetradeca-1,3,9,11,13-pentaen-3-amine
SMILESC1=C(NCC2CCCCC2)C2=c3ccccc3=CCCC2S1
InChIInChI=1S/C20H25NS/c1-2-7-15(8-3-1)13-21-18-14-22-19-12-6-10-16-9-4-5-11-17(16)20(18)19/h4-5,9-11,14-15,19,21H,1-3,6-8,12-13H2
InChIKeySBHBWPMDUJCMDT-UHFFFAOYSA-N
MW311.49 g/mol
LogP3.54
Rot. Bonds3

About N-(cyclohexylmethyl)-5-thiatricyclo[8.4.0.02,6]tetradeca-1,3,9,11,13-pentaen-3-amine

N-(cyclohexylmethyl)-5-thiatricyclo[8.4.0.02,6]tetradeca-1,3,9,11,13-pentaen-3-amine (PubChem CID 87647614) has the molecular formula C20H25NS and a molecular weight of 311.49 g/mol. Its IUPAC name is N-(cyclohexylmethyl)-5-thiatricyclo[8.4.0.02,6]tetradeca-1,3,9,11,13-pentaen-3-amine.

Molecular Properties

Compound NameN-(cyclohexylmethyl)-5-thiatricyclo[8.4.0.02,6]tetradeca-1,3,9,11,13-pentaen-3-amine
PubChem CID87647614
Molecular FormulaC20H25NS
Molecular Weight311.49 g/mol
Exact Mass311.17
IUPAC NameN-(cyclohexylmethyl)-5-thiatricyclo[8.4.0.02,6]tetradeca-1,3,9,11,13-pentaen-3-amine
SMILESC1=C(NCC2CCCCC2)C2=c3ccccc3=CCCC2S1
InChIInChI=1S/C20H25NS/c1-2-7-15(8-3-1)13-21-18-14-22-19-12-6-10-16-9-4-5-11-17(16)20(18)19/h4-5,9-11,14-15,19,21H,1-3,6-8,12-13H2
InChIKeySBHBWPMDUJCMDT-UHFFFAOYSA-N
XLogP3.54
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.49
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-(cyclohexylmethyl)-5-thiatricyclo[8.4.0.02,6]tetradeca-1,3,9,11,13-pentaen-3-amine?
The IUPAC name of N-(cyclohexylmethyl)-5-thiatricyclo[8.4.0.02,6]tetradeca-1,3,9,11,13-pentaen-3-amine (CID 87647614) is N-(cyclohexylmethyl)-5-thiatricyclo[8.4.0.02,6]tetradeca-1,3,9,11,13-pentaen-3-amine.
What is the SMILES notation for N-(cyclohexylmethyl)-5-thiatricyclo[8.4.0.02,6]tetradeca-1,3,9,11,13-pentaen-3-amine?
The canonical SMILES for N-(cyclohexylmethyl)-5-thiatricyclo[8.4.0.02,6]tetradeca-1,3,9,11,13-pentaen-3-amine is C1=C(NCC2CCCCC2)C2=c3ccccc3=CCCC2S1.
What is the InChIKey of N-(cyclohexylmethyl)-5-thiatricyclo[8.4.0.02,6]tetradeca-1,3,9,11,13-pentaen-3-amine?
The InChIKey is SBHBWPMDUJCMDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NS/c1-2-7-15(8-3-1)13-21-18-14-22-19-12-6-10-16-9-4-5-11-17(16)20(18)19/h4-5,9-11,14-15,19,21H,1-3,6-8,12-13H2.
What are the key properties of N-(cyclohexylmethyl)-5-thiatricyclo[8.4.0.02,6]tetradeca-1,3,9,11,13-pentaen-3-amine?
N-(cyclohexylmethyl)-5-thiatricyclo[8.4.0.02,6]tetradeca-1,3,9,11,13-pentaen-3-amine has a molecular weight of 311.49 g/mol, XLogP of 3.54, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclohexylmethyl)-5-thiatricyclo[8.4.0.02,6]tetradeca-1,3,9,11,13-pentaen-3-amine is sourced from PubChem (CID 87647614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).