1-cyclohexyl-5-propyl-1,3,5-triazinane-2-thione

C12H23N3S — CID 851648

IUPAC1-cyclohexyl-5-propyl-1,3,5-triazinane-2-thione
SMILESCCCN1CNC(=S)N(C2CCCCC2)C1
InChIInChI=1S/C12H23N3S/c1-2-8-14-9-13-12(16)15(10-14)11-6-4-3-5-7-11/h11H,2-10H2,1H3,(H,13,16)
InChIKeyVURBTPNLHSYBQW-UHFFFAOYSA-N
MW241.40 g/mol
LogP2.14
Rot. Bonds3

About 1-cyclohexyl-5-propyl-1,3,5-triazinane-2-thione

1-cyclohexyl-5-propyl-1,3,5-triazinane-2-thione (PubChem CID 851648) has the molecular formula C12H23N3S and a molecular weight of 241.40 g/mol. Its IUPAC name is 1-cyclohexyl-5-propyl-1,3,5-triazinane-2-thione.

Molecular Properties

Compound Name1-cyclohexyl-5-propyl-1,3,5-triazinane-2-thione
PubChem CID851648
Molecular FormulaC12H23N3S
Molecular Weight241.40 g/mol
Exact Mass241.16
IUPAC Name1-cyclohexyl-5-propyl-1,3,5-triazinane-2-thione
SMILESCCCN1CNC(=S)N(C2CCCCC2)C1
InChIInChI=1S/C12H23N3S/c1-2-8-14-9-13-12(16)15(10-14)11-6-4-3-5-7-11/h11H,2-10H2,1H3,(H,13,16)
InChIKeyVURBTPNLHSYBQW-UHFFFAOYSA-N
XLogP2.14
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.40
LogP ≤ 52.14
H-Bond Donors ≤ 51
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 1-cyclohexyl-5-propyl-1,3,5-triazinane-2-thione?
The IUPAC name of 1-cyclohexyl-5-propyl-1,3,5-triazinane-2-thione (CID 851648) is 1-cyclohexyl-5-propyl-1,3,5-triazinane-2-thione.
What is the SMILES notation for 1-cyclohexyl-5-propyl-1,3,5-triazinane-2-thione?
The canonical SMILES for 1-cyclohexyl-5-propyl-1,3,5-triazinane-2-thione is CCCN1CNC(=S)N(C2CCCCC2)C1.
What is the InChIKey of 1-cyclohexyl-5-propyl-1,3,5-triazinane-2-thione?
The InChIKey is VURBTPNLHSYBQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3S/c1-2-8-14-9-13-12(16)15(10-14)11-6-4-3-5-7-11/h11H,2-10H2,1H3,(H,13,16).
What are the key properties of 1-cyclohexyl-5-propyl-1,3,5-triazinane-2-thione?
1-cyclohexyl-5-propyl-1,3,5-triazinane-2-thione has a molecular weight of 241.40 g/mol, XLogP of 2.14, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-5-propyl-1,3,5-triazinane-2-thione is sourced from PubChem (CID 851648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).