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

C16H19N3OS — CID 751635

IUPAC1-(2,3-dimethylphenyl)-5-(furan-2-ylmethyl)-1,3,5-triazinane-2-thione
SMILESCc1cccc(N2CN(Cc3ccco3)CNC2=S)c1C
InChIInChI=1S/C16H19N3OS/c1-12-5-3-7-15(13(12)2)19-11-18(10-17-16(19)21)9-14-6-4-8-20-14/h3-8H,9-11H2,1-2H3,(H,17,21)
InChIKeyZZJVRPVNTZKEPA-UHFFFAOYSA-N
MW301.42 g/mol
LogP3.01
Rot. Bonds3

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

1-(2,3-dimethylphenyl)-5-(furan-2-ylmethyl)-1,3,5-triazinane-2-thione (PubChem CID 751635) has the molecular formula C16H19N3OS and a molecular weight of 301.42 g/mol. Its IUPAC name is 1-(2,3-dimethylphenyl)-5-(furan-2-ylmethyl)-1,3,5-triazinane-2-thione.

Molecular Properties

Compound Name1-(2,3-dimethylphenyl)-5-(furan-2-ylmethyl)-1,3,5-triazinane-2-thione
PubChem CID751635
Molecular FormulaC16H19N3OS
Molecular Weight301.42 g/mol
Exact Mass301.12
IUPAC Name1-(2,3-dimethylphenyl)-5-(furan-2-ylmethyl)-1,3,5-triazinane-2-thione
SMILESCc1cccc(N2CN(Cc3ccco3)CNC2=S)c1C
InChIInChI=1S/C16H19N3OS/c1-12-5-3-7-15(13(12)2)19-11-18(10-17-16(19)21)9-14-6-4-8-20-14/h3-8H,9-11H2,1-2H3,(H,17,21)
InChIKeyZZJVRPVNTZKEPA-UHFFFAOYSA-N
XLogP3.01
TPSA31.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.42
LogP ≤ 53.01
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-(2,3-dimethylphenyl)-5-(furan-2-ylmethyl)-1,3,5-triazinane-2-thione?
The IUPAC name of 1-(2,3-dimethylphenyl)-5-(furan-2-ylmethyl)-1,3,5-triazinane-2-thione (CID 751635) is 1-(2,3-dimethylphenyl)-5-(furan-2-ylmethyl)-1,3,5-triazinane-2-thione.
What is the SMILES notation for 1-(2,3-dimethylphenyl)-5-(furan-2-ylmethyl)-1,3,5-triazinane-2-thione?
The canonical SMILES for 1-(2,3-dimethylphenyl)-5-(furan-2-ylmethyl)-1,3,5-triazinane-2-thione is Cc1cccc(N2CN(Cc3ccco3)CNC2=S)c1C.
What is the InChIKey of 1-(2,3-dimethylphenyl)-5-(furan-2-ylmethyl)-1,3,5-triazinane-2-thione?
The InChIKey is ZZJVRPVNTZKEPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3OS/c1-12-5-3-7-15(13(12)2)19-11-18(10-17-16(19)21)9-14-6-4-8-20-14/h3-8H,9-11H2,1-2H3,(H,17,21).
What are the key properties of 1-(2,3-dimethylphenyl)-5-(furan-2-ylmethyl)-1,3,5-triazinane-2-thione?
1-(2,3-dimethylphenyl)-5-(furan-2-ylmethyl)-1,3,5-triazinane-2-thione has a molecular weight of 301.42 g/mol, XLogP of 3.01, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dimethylphenyl)-5-(furan-2-ylmethyl)-1,3,5-triazinane-2-thione is sourced from PubChem (CID 751635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).