3-butyl-5-cyclohexyl-1,3,5-thiadiazinane-4-thione

C13H24N2S2 — CID 19832450

IUPAC3-butyl-5-cyclohexyl-1,3,5-thiadiazinane-4-thione
SMILESCCCCN1CSCN(C2CCCCC2)C1=S
InChIInChI=1S/C13H24N2S2/c1-2-3-9-14-10-17-11-15(13(14)16)12-7-5-4-6-8-12/h12H,2-11H2,1H3
InChIKeyHPHKAMVPLGNAPS-UHFFFAOYSA-N
MW272.48 g/mol
LogP3.67
Rot. Bonds4

About 3-butyl-5-cyclohexyl-1,3,5-thiadiazinane-4-thione

3-butyl-5-cyclohexyl-1,3,5-thiadiazinane-4-thione (PubChem CID 19832450) has the molecular formula C13H24N2S2 and a molecular weight of 272.48 g/mol. Its IUPAC name is 3-butyl-5-cyclohexyl-1,3,5-thiadiazinane-4-thione.

Molecular Properties

Compound Name3-butyl-5-cyclohexyl-1,3,5-thiadiazinane-4-thione
PubChem CID19832450
Molecular FormulaC13H24N2S2
Molecular Weight272.48 g/mol
Exact Mass272.14
IUPAC Name3-butyl-5-cyclohexyl-1,3,5-thiadiazinane-4-thione
SMILESCCCCN1CSCN(C2CCCCC2)C1=S
InChIInChI=1S/C13H24N2S2/c1-2-3-9-14-10-17-11-15(13(14)16)12-7-5-4-6-8-12/h12H,2-11H2,1H3
InChIKeyHPHKAMVPLGNAPS-UHFFFAOYSA-N
XLogP3.67
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.48
LogP ≤ 53.67
H-Bond Donors ≤ 50
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 3-butyl-5-cyclohexyl-1,3,5-thiadiazinane-4-thione?
The IUPAC name of 3-butyl-5-cyclohexyl-1,3,5-thiadiazinane-4-thione (CID 19832450) is 3-butyl-5-cyclohexyl-1,3,5-thiadiazinane-4-thione.
What is the SMILES notation for 3-butyl-5-cyclohexyl-1,3,5-thiadiazinane-4-thione?
The canonical SMILES for 3-butyl-5-cyclohexyl-1,3,5-thiadiazinane-4-thione is CCCCN1CSCN(C2CCCCC2)C1=S.
What is the InChIKey of 3-butyl-5-cyclohexyl-1,3,5-thiadiazinane-4-thione?
The InChIKey is HPHKAMVPLGNAPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2S2/c1-2-3-9-14-10-17-11-15(13(14)16)12-7-5-4-6-8-12/h12H,2-11H2,1H3.
What are the key properties of 3-butyl-5-cyclohexyl-1,3,5-thiadiazinane-4-thione?
3-butyl-5-cyclohexyl-1,3,5-thiadiazinane-4-thione has a molecular weight of 272.48 g/mol, XLogP of 3.67, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-5-cyclohexyl-1,3,5-thiadiazinane-4-thione is sourced from PubChem (CID 19832450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).