5-cycloheptyl-1,3-diphenyl-1,3,5-triazinan-5-ium-2-thione

C22H28N3S+ — CID 2028134

IUPAC5-cycloheptyl-1,3-diphenyl-1,3,5-triazinan-5-ium-2-thione
SMILESS=C1N(c2ccccc2)C[NH+](C2CCCCCC2)CN1c1ccccc1
InChIInChI=1S/C22H27N3S/c26-22-24(20-13-7-3-8-14-20)17-23(19-11-5-1-2-6-12-19)18-25(22)21-15-9-4-10-16-21/h3-4,7-10,13-16,19H,1-2,5-6,11-12,17-18H2/p+1
InChIKeyQMFFCUREJKJKPC-UHFFFAOYSA-O
MW366.55 g/mol
LogP3.82
Rot. Bonds3

About 5-cycloheptyl-1,3-diphenyl-1,3,5-triazinan-5-ium-2-thione

5-cycloheptyl-1,3-diphenyl-1,3,5-triazinan-5-ium-2-thione (PubChem CID 2028134) has the molecular formula C22H28N3S+ and a molecular weight of 366.55 g/mol. Its IUPAC name is 5-cycloheptyl-1,3-diphenyl-1,3,5-triazinan-5-ium-2-thione.

Molecular Properties

Compound Name5-cycloheptyl-1,3-diphenyl-1,3,5-triazinan-5-ium-2-thione
PubChem CID2028134
Molecular FormulaC22H28N3S+
Molecular Weight366.55 g/mol
Exact Mass366.20
IUPAC Name5-cycloheptyl-1,3-diphenyl-1,3,5-triazinan-5-ium-2-thione
SMILESS=C1N(c2ccccc2)C[NH+](C2CCCCCC2)CN1c1ccccc1
InChIInChI=1S/C22H27N3S/c26-22-24(20-13-7-3-8-14-20)17-23(19-11-5-1-2-6-12-19)18-25(22)21-15-9-4-10-16-21/h3-4,7-10,13-16,19H,1-2,5-6,11-12,17-18H2/p+1
InChIKeyQMFFCUREJKJKPC-UHFFFAOYSA-O
XLogP3.82
TPSA10.92 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.55
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-cycloheptyl-1,3-diphenyl-1,3,5-triazinan-5-ium-2-thione?
The IUPAC name of 5-cycloheptyl-1,3-diphenyl-1,3,5-triazinan-5-ium-2-thione (CID 2028134) is 5-cycloheptyl-1,3-diphenyl-1,3,5-triazinan-5-ium-2-thione.
What is the SMILES notation for 5-cycloheptyl-1,3-diphenyl-1,3,5-triazinan-5-ium-2-thione?
The canonical SMILES for 5-cycloheptyl-1,3-diphenyl-1,3,5-triazinan-5-ium-2-thione is S=C1N(c2ccccc2)C[NH+](C2CCCCCC2)CN1c1ccccc1.
What is the InChIKey of 5-cycloheptyl-1,3-diphenyl-1,3,5-triazinan-5-ium-2-thione?
The InChIKey is QMFFCUREJKJKPC-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H27N3S/c26-22-24(20-13-7-3-8-14-20)17-23(19-11-5-1-2-6-12-19)18-25(22)21-15-9-4-10-16-21/h3-4,7-10,13-16,19H,1-2,5-6,11-12,17-18H2/p+1.
What are the key properties of 5-cycloheptyl-1,3-diphenyl-1,3,5-triazinan-5-ium-2-thione?
5-cycloheptyl-1,3-diphenyl-1,3,5-triazinan-5-ium-2-thione has a molecular weight of 366.55 g/mol, XLogP of 3.82, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cycloheptyl-1,3-diphenyl-1,3,5-triazinan-5-ium-2-thione is sourced from PubChem (CID 2028134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).