5-(2,3-dimethylcyclohexyl)-1,3,5-triazinane-2-thione

C11H21N3S — CID 3350153

IUPAC5-(2,3-dimethylcyclohexyl)-1,3,5-triazinane-2-thione
SMILESCC1CCCC(N2CNC(=S)NC2)C1C
InChIInChI=1S/C11H21N3S/c1-8-4-3-5-10(9(8)2)14-6-12-11(15)13-7-14/h8-10H,3-7H2,1-2H3,(H2,12,13,15)
InChIKeyMTYRAVRZCHGACG-UHFFFAOYSA-N
MW227.38 g/mol
LogP1.51
Rot. Bonds1

About 5-(2,3-dimethylcyclohexyl)-1,3,5-triazinane-2-thione

5-(2,3-dimethylcyclohexyl)-1,3,5-triazinane-2-thione (PubChem CID 3350153) has the molecular formula C11H21N3S and a molecular weight of 227.38 g/mol. Its IUPAC name is 5-(2,3-dimethylcyclohexyl)-1,3,5-triazinane-2-thione.

Molecular Properties

Compound Name5-(2,3-dimethylcyclohexyl)-1,3,5-triazinane-2-thione
PubChem CID3350153
Molecular FormulaC11H21N3S
Molecular Weight227.38 g/mol
Exact Mass227.15
IUPAC Name5-(2,3-dimethylcyclohexyl)-1,3,5-triazinane-2-thione
SMILESCC1CCCC(N2CNC(=S)NC2)C1C
InChIInChI=1S/C11H21N3S/c1-8-4-3-5-10(9(8)2)14-6-12-11(15)13-7-14/h8-10H,3-7H2,1-2H3,(H2,12,13,15)
InChIKeyMTYRAVRZCHGACG-UHFFFAOYSA-N
XLogP1.51
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.38
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-(2,3-dimethylcyclohexyl)-1,3,5-triazinane-2-thione?
The IUPAC name of 5-(2,3-dimethylcyclohexyl)-1,3,5-triazinane-2-thione (CID 3350153) is 5-(2,3-dimethylcyclohexyl)-1,3,5-triazinane-2-thione.
What is the SMILES notation for 5-(2,3-dimethylcyclohexyl)-1,3,5-triazinane-2-thione?
The canonical SMILES for 5-(2,3-dimethylcyclohexyl)-1,3,5-triazinane-2-thione is CC1CCCC(N2CNC(=S)NC2)C1C.
What is the InChIKey of 5-(2,3-dimethylcyclohexyl)-1,3,5-triazinane-2-thione?
The InChIKey is MTYRAVRZCHGACG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N3S/c1-8-4-3-5-10(9(8)2)14-6-12-11(15)13-7-14/h8-10H,3-7H2,1-2H3,(H2,12,13,15).
What are the key properties of 5-(2,3-dimethylcyclohexyl)-1,3,5-triazinane-2-thione?
5-(2,3-dimethylcyclohexyl)-1,3,5-triazinane-2-thione has a molecular weight of 227.38 g/mol, XLogP of 1.51, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,3-dimethylcyclohexyl)-1,3,5-triazinane-2-thione is sourced from PubChem (CID 3350153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).