1-(2,4-dimethylphenyl)-5-propyl-1,3,5-triazinane-2-thione

C14H21N3S — CID 751717

IUPAC1-(2,4-dimethylphenyl)-5-propyl-1,3,5-triazinane-2-thione
SMILESCCCN1CNC(=S)N(c2ccc(C)cc2C)C1
InChIInChI=1S/C14H21N3S/c1-4-7-16-9-15-14(18)17(10-16)13-6-5-11(2)8-12(13)3/h5-6,8H,4,7,9-10H2,1-3H3,(H,15,18)
InChIKeyBPACRRXGBCUIOY-UHFFFAOYSA-N
MW263.41 g/mol
LogP2.62
Rot. Bonds3

About 1-(2,4-dimethylphenyl)-5-propyl-1,3,5-triazinane-2-thione

1-(2,4-dimethylphenyl)-5-propyl-1,3,5-triazinane-2-thione (PubChem CID 751717) has the molecular formula C14H21N3S and a molecular weight of 263.41 g/mol. Its IUPAC name is 1-(2,4-dimethylphenyl)-5-propyl-1,3,5-triazinane-2-thione.

Molecular Properties

Compound Name1-(2,4-dimethylphenyl)-5-propyl-1,3,5-triazinane-2-thione
PubChem CID751717
Molecular FormulaC14H21N3S
Molecular Weight263.41 g/mol
Exact Mass263.15
IUPAC Name1-(2,4-dimethylphenyl)-5-propyl-1,3,5-triazinane-2-thione
SMILESCCCN1CNC(=S)N(c2ccc(C)cc2C)C1
InChIInChI=1S/C14H21N3S/c1-4-7-16-9-15-14(18)17(10-16)13-6-5-11(2)8-12(13)3/h5-6,8H,4,7,9-10H2,1-3H3,(H,15,18)
InChIKeyBPACRRXGBCUIOY-UHFFFAOYSA-N
XLogP2.62
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.41
LogP ≤ 52.62
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-(2,4-dimethylphenyl)-5-propyl-1,3,5-triazinane-2-thione?
The IUPAC name of 1-(2,4-dimethylphenyl)-5-propyl-1,3,5-triazinane-2-thione (CID 751717) is 1-(2,4-dimethylphenyl)-5-propyl-1,3,5-triazinane-2-thione.
What is the SMILES notation for 1-(2,4-dimethylphenyl)-5-propyl-1,3,5-triazinane-2-thione?
The canonical SMILES for 1-(2,4-dimethylphenyl)-5-propyl-1,3,5-triazinane-2-thione is CCCN1CNC(=S)N(c2ccc(C)cc2C)C1.
What is the InChIKey of 1-(2,4-dimethylphenyl)-5-propyl-1,3,5-triazinane-2-thione?
The InChIKey is BPACRRXGBCUIOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3S/c1-4-7-16-9-15-14(18)17(10-16)13-6-5-11(2)8-12(13)3/h5-6,8H,4,7,9-10H2,1-3H3,(H,15,18).
What are the key properties of 1-(2,4-dimethylphenyl)-5-propyl-1,3,5-triazinane-2-thione?
1-(2,4-dimethylphenyl)-5-propyl-1,3,5-triazinane-2-thione has a molecular weight of 263.41 g/mol, XLogP of 2.62, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dimethylphenyl)-5-propyl-1,3,5-triazinane-2-thione is sourced from PubChem (CID 751717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).