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

C17H33N3S — CID 14070321

IUPAC1,3-dibutyl-5-cyclohexyl-1,3,5-triazinane-2-thione
SMILESCCCCN1CN(C2CCCCC2)CN(CCCC)C1=S
InChIInChI=1S/C17H33N3S/c1-3-5-12-18-14-20(16-10-8-7-9-11-16)15-19(17(18)21)13-6-4-2/h16H,3-15H2,1-2H3
InChIKeyLHYOKVMEELWNNT-UHFFFAOYSA-N
MW311.54 g/mol
LogP4.04
Rot. Bonds7

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

1,3-dibutyl-5-cyclohexyl-1,3,5-triazinane-2-thione (PubChem CID 14070321) has the molecular formula C17H33N3S and a molecular weight of 311.54 g/mol. Its IUPAC name is 1,3-dibutyl-5-cyclohexyl-1,3,5-triazinane-2-thione.

Molecular Properties

Compound Name1,3-dibutyl-5-cyclohexyl-1,3,5-triazinane-2-thione
PubChem CID14070321
Molecular FormulaC17H33N3S
Molecular Weight311.54 g/mol
Exact Mass311.24
IUPAC Name1,3-dibutyl-5-cyclohexyl-1,3,5-triazinane-2-thione
SMILESCCCCN1CN(C2CCCCC2)CN(CCCC)C1=S
InChIInChI=1S/C17H33N3S/c1-3-5-12-18-14-20(16-10-8-7-9-11-16)15-19(17(18)21)13-6-4-2/h16H,3-15H2,1-2H3
InChIKeyLHYOKVMEELWNNT-UHFFFAOYSA-N
XLogP4.04
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.54
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-Cyclohexyl-1-ethyl-1,3,5-triazinane-2-thione
CID 950749
1-Cyclohexyl-5-ethyl-1,3,5-triazinane-2-thione
CID 4670838
1-Butyl-5-cyclohexyl-1,3,5-triazinane-2-thione
CID 16764046
5-Cyclohexyl-3-methyl-1,3,5-thiadiazinane-2-thione
CID 254961
1-Cyclohexyl-1,3,3-trimethylthiourea
CID 127514774
1-Cyclohexyl-5-propyl-1,3,5-triazinane-2-thione
CID 851648
5-Cyclohexyl-1-propyl-1,3,5-triazinane-2-thione
CID 950864
1,5-Dicyclohexyl-3-ethyl-1,3,5-triazinane-2-thione
CID 10380651
3-[3-cyclohexyl-5-[3-(dimethylamino)propyl]-1,3,5-triazinan-1-yl]-N,N-dimethylpropan-1-amine
CID 19758478
3-Butyl-5-cyclohexyl-1,3,5-thiadiazinane-4-thione
CID 19832450
1,3-Dibutyl-5-cyclohexyl-1,3,5-triazinane
CID 19832453
1,1,3-Tricyclohexyl-3-methylthiourea
CID 19875510

Frequently Asked Questions

What is the IUPAC name of 1,3-dibutyl-5-cyclohexyl-1,3,5-triazinane-2-thione?
The IUPAC name of 1,3-dibutyl-5-cyclohexyl-1,3,5-triazinane-2-thione (CID 14070321) is 1,3-dibutyl-5-cyclohexyl-1,3,5-triazinane-2-thione.
What is the SMILES notation for 1,3-dibutyl-5-cyclohexyl-1,3,5-triazinane-2-thione?
The canonical SMILES for 1,3-dibutyl-5-cyclohexyl-1,3,5-triazinane-2-thione is CCCCN1CN(C2CCCCC2)CN(CCCC)C1=S.
What is the InChIKey of 1,3-dibutyl-5-cyclohexyl-1,3,5-triazinane-2-thione?
The InChIKey is LHYOKVMEELWNNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33N3S/c1-3-5-12-18-14-20(16-10-8-7-9-11-16)15-19(17(18)21)13-6-4-2/h16H,3-15H2,1-2H3.
What are the key properties of 1,3-dibutyl-5-cyclohexyl-1,3,5-triazinane-2-thione?
1,3-dibutyl-5-cyclohexyl-1,3,5-triazinane-2-thione has a molecular weight of 311.54 g/mol, XLogP of 4.04, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dibutyl-5-cyclohexyl-1,3,5-triazinane-2-thione is sourced from PubChem (CID 14070321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).