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

C16H19N3OS — CID 751605

IUPAC1-(2-ethylphenyl)-5-(furan-2-ylmethyl)-1,3,5-triazinane-2-thione
SMILESCCc1ccccc1N1CN(Cc2ccco2)CNC1=S
InChIInChI=1S/C16H19N3OS/c1-2-13-6-3-4-8-15(13)19-12-18(11-17-16(19)21)10-14-7-5-9-20-14/h3-9H,2,10-12H2,1H3,(H,17,21)
InChIKeyMCSJVIRIPKYNJI-UHFFFAOYSA-N
MW301.42 g/mol
LogP2.95
Rot. Bonds4

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

1-(2-ethylphenyl)-5-(furan-2-ylmethyl)-1,3,5-triazinane-2-thione (PubChem CID 751605) has the molecular formula C16H19N3OS and a molecular weight of 301.42 g/mol. Its IUPAC name is 1-(2-ethylphenyl)-5-(furan-2-ylmethyl)-1,3,5-triazinane-2-thione.

Molecular Properties

Compound Name1-(2-ethylphenyl)-5-(furan-2-ylmethyl)-1,3,5-triazinane-2-thione
PubChem CID751605
Molecular FormulaC16H19N3OS
Molecular Weight301.42 g/mol
Exact Mass301.12
IUPAC Name1-(2-ethylphenyl)-5-(furan-2-ylmethyl)-1,3,5-triazinane-2-thione
SMILESCCc1ccccc1N1CN(Cc2ccco2)CNC1=S
InChIInChI=1S/C16H19N3OS/c1-2-13-6-3-4-8-15(13)19-12-18(11-17-16(19)21)10-14-7-5-9-20-14/h3-9H,2,10-12H2,1H3,(H,17,21)
InChIKeyMCSJVIRIPKYNJI-UHFFFAOYSA-N
XLogP2.95
TPSA31.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.42
LogP ≤ 52.95
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-(furan-2-ylmethyl)-1,3,5-triazinane-2-thione?
The IUPAC name of 1-(2-ethylphenyl)-5-(furan-2-ylmethyl)-1,3,5-triazinane-2-thione (CID 751605) is 1-(2-ethylphenyl)-5-(furan-2-ylmethyl)-1,3,5-triazinane-2-thione.
What is the SMILES notation for 1-(2-ethylphenyl)-5-(furan-2-ylmethyl)-1,3,5-triazinane-2-thione?
The canonical SMILES for 1-(2-ethylphenyl)-5-(furan-2-ylmethyl)-1,3,5-triazinane-2-thione is CCc1ccccc1N1CN(Cc2ccco2)CNC1=S.
What is the InChIKey of 1-(2-ethylphenyl)-5-(furan-2-ylmethyl)-1,3,5-triazinane-2-thione?
The InChIKey is MCSJVIRIPKYNJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3OS/c1-2-13-6-3-4-8-15(13)19-12-18(11-17-16(19)21)10-14-7-5-9-20-14/h3-9H,2,10-12H2,1H3,(H,17,21).
What are the key properties of 1-(2-ethylphenyl)-5-(furan-2-ylmethyl)-1,3,5-triazinane-2-thione?
1-(2-ethylphenyl)-5-(furan-2-ylmethyl)-1,3,5-triazinane-2-thione has a molecular weight of 301.42 g/mol, XLogP of 2.95, 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-(furan-2-ylmethyl)-1,3,5-triazinane-2-thione is sourced from PubChem (CID 751605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).