5-[(1S,2R)-2-methylcyclohexyl]-1,3-diphenyl-1,3,5-triazinane-2-thione

C22H27N3S — CID 28895382

IUPAC5-[(1S,2R)-2-methylcyclohexyl]-1,3-diphenyl-1,3,5-triazinane-2-thione
SMILESCC1CCCC[C@@H]1N1CN(c2ccccc2)C(=S)N(c2ccccc2)C1
InChIInChI=1S/C22H27N3S/c1-18-10-8-9-15-21(18)23-16-24(19-11-4-2-5-12-19)22(26)25(17-23)20-13-6-3-7-14-20/h2-7,11-14,18,21H,8-10,15-17H2,1H3/t18?,21-/m0/s1
InChIKeyXDQUFZGDZXHXFK-ZYZRXSCRSA-N
MW365.55 g/mol
LogP5.09
Rot. Bonds3

About 5-[(1S,2R)-2-methylcyclohexyl]-1,3-diphenyl-1,3,5-triazinane-2-thione

5-[(1S,2R)-2-methylcyclohexyl]-1,3-diphenyl-1,3,5-triazinane-2-thione (PubChem CID 28895382) has the molecular formula C22H27N3S and a molecular weight of 365.55 g/mol. Its IUPAC name is 5-[(1S,2R)-2-methylcyclohexyl]-1,3-diphenyl-1,3,5-triazinane-2-thione.

Molecular Properties

Compound Name5-[(1S,2R)-2-methylcyclohexyl]-1,3-diphenyl-1,3,5-triazinane-2-thione
PubChem CID28895382
Molecular FormulaC22H27N3S
Molecular Weight365.55 g/mol
Exact Mass365.19
IUPAC Name5-[(1S,2R)-2-methylcyclohexyl]-1,3-diphenyl-1,3,5-triazinane-2-thione
SMILESCC1CCCC[C@@H]1N1CN(c2ccccc2)C(=S)N(c2ccccc2)C1
InChIInChI=1S/C22H27N3S/c1-18-10-8-9-15-21(18)23-16-24(19-11-4-2-5-12-19)22(26)25(17-23)20-13-6-3-7-14-20/h2-7,11-14,18,21H,8-10,15-17H2,1H3/t18?,21-/m0/s1
InChIKeyXDQUFZGDZXHXFK-ZYZRXSCRSA-N
XLogP5.09
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.55
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 5-[(1S,2R)-2-methylcyclohexyl]-1,3-diphenyl-1,3,5-triazinane-2-thione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[(1S,2R)-2-methylcyclohexyl]-1,3-diphenyl-1,3,5-triazinane-2-thione?
The IUPAC name of 5-[(1S,2R)-2-methylcyclohexyl]-1,3-diphenyl-1,3,5-triazinane-2-thione (CID 28895382) is 5-[(1S,2R)-2-methylcyclohexyl]-1,3-diphenyl-1,3,5-triazinane-2-thione.
What is the SMILES notation for 5-[(1S,2R)-2-methylcyclohexyl]-1,3-diphenyl-1,3,5-triazinane-2-thione?
The canonical SMILES for 5-[(1S,2R)-2-methylcyclohexyl]-1,3-diphenyl-1,3,5-triazinane-2-thione is CC1CCCC[C@@H]1N1CN(c2ccccc2)C(=S)N(c2ccccc2)C1.
What is the InChIKey of 5-[(1S,2R)-2-methylcyclohexyl]-1,3-diphenyl-1,3,5-triazinane-2-thione?
The InChIKey is XDQUFZGDZXHXFK-ZYZRXSCRSA-N. The full InChI is InChI=1S/C22H27N3S/c1-18-10-8-9-15-21(18)23-16-24(19-11-4-2-5-12-19)22(26)25(17-23)20-13-6-3-7-14-20/h2-7,11-14,18,21H,8-10,15-17H2,1H3/t18?,21-/m0/s1.
What are the key properties of 5-[(1S,2R)-2-methylcyclohexyl]-1,3-diphenyl-1,3,5-triazinane-2-thione?
5-[(1S,2R)-2-methylcyclohexyl]-1,3-diphenyl-1,3,5-triazinane-2-thione has a molecular weight of 365.55 g/mol, XLogP of 5.09, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1S,2R)-2-methylcyclohexyl]-1,3-diphenyl-1,3,5-triazinane-2-thione is sourced from PubChem (CID 28895382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).