1-(2-ethylphenyl)-5-(pyridin-3-ylmethyl)-1,3,5-triazinane-2-thione

C17H20N4S — CID 929747

IUPAC1-(2-ethylphenyl)-5-(pyridin-3-ylmethyl)-1,3,5-triazinane-2-thione
SMILESCCc1ccccc1N1CN(Cc2cccnc2)CNC1=S
InChIInChI=1S/C17H20N4S/c1-2-15-7-3-4-8-16(15)21-13-20(12-19-17(21)22)11-14-6-5-9-18-10-14/h3-10H,2,11-13H2,1H3,(H,19,22)
InChIKeyBMGBFUMRYLTPIW-UHFFFAOYSA-N
MW312.44 g/mol
LogP2.76
Rot. Bonds4

About 1-(2-ethylphenyl)-5-(pyridin-3-ylmethyl)-1,3,5-triazinane-2-thione

1-(2-ethylphenyl)-5-(pyridin-3-ylmethyl)-1,3,5-triazinane-2-thione (PubChem CID 929747) has the molecular formula C17H20N4S and a molecular weight of 312.44 g/mol. Its IUPAC name is 1-(2-ethylphenyl)-5-(pyridin-3-ylmethyl)-1,3,5-triazinane-2-thione.

Molecular Properties

Compound Name1-(2-ethylphenyl)-5-(pyridin-3-ylmethyl)-1,3,5-triazinane-2-thione
PubChem CID929747
Molecular FormulaC17H20N4S
Molecular Weight312.44 g/mol
Exact Mass312.14
IUPAC Name1-(2-ethylphenyl)-5-(pyridin-3-ylmethyl)-1,3,5-triazinane-2-thione
SMILESCCc1ccccc1N1CN(Cc2cccnc2)CNC1=S
InChIInChI=1S/C17H20N4S/c1-2-15-7-3-4-8-16(15)21-13-20(12-19-17(21)22)11-14-6-5-9-18-10-14/h3-10H,2,11-13H2,1H3,(H,19,22)
InChIKeyBMGBFUMRYLTPIW-UHFFFAOYSA-N
XLogP2.76
TPSA31.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.44
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-ethylphenyl)-5-(pyridin-3-ylmethyl)-1,3,5-triazinane-2-thione?
The IUPAC name of 1-(2-ethylphenyl)-5-(pyridin-3-ylmethyl)-1,3,5-triazinane-2-thione (CID 929747) is 1-(2-ethylphenyl)-5-(pyridin-3-ylmethyl)-1,3,5-triazinane-2-thione.
What is the SMILES notation for 1-(2-ethylphenyl)-5-(pyridin-3-ylmethyl)-1,3,5-triazinane-2-thione?
The canonical SMILES for 1-(2-ethylphenyl)-5-(pyridin-3-ylmethyl)-1,3,5-triazinane-2-thione is CCc1ccccc1N1CN(Cc2cccnc2)CNC1=S.
What is the InChIKey of 1-(2-ethylphenyl)-5-(pyridin-3-ylmethyl)-1,3,5-triazinane-2-thione?
The InChIKey is BMGBFUMRYLTPIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4S/c1-2-15-7-3-4-8-16(15)21-13-20(12-19-17(21)22)11-14-6-5-9-18-10-14/h3-10H,2,11-13H2,1H3,(H,19,22).
What are the key properties of 1-(2-ethylphenyl)-5-(pyridin-3-ylmethyl)-1,3,5-triazinane-2-thione?
1-(2-ethylphenyl)-5-(pyridin-3-ylmethyl)-1,3,5-triazinane-2-thione has a molecular weight of 312.44 g/mol, XLogP of 2.76, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethylphenyl)-5-(pyridin-3-ylmethyl)-1,3,5-triazinane-2-thione is sourced from PubChem (CID 929747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).