2-(4-methyl-1,3,5-triazin-2-yl)cyclohexa-2,4-diene-1-thione

C10H9N3S — CID 88602223

IUPAC2-(4-methyl-1,3,5-triazin-2-yl)cyclohexa-2,4-diene-1-thione
SMILESCc1ncnc(C2=CC=CCC2=S)n1
InChIInChI=1S/C10H9N3S/c1-7-11-6-12-10(13-7)8-4-2-3-5-9(8)14/h2-4,6H,5H2,1H3
InChIKeyKWTVVSBYBJDGMV-UHFFFAOYSA-N
MW203.27 g/mol
LogP1.89
Rot. Bonds1

About 2-(4-methyl-1,3,5-triazin-2-yl)cyclohexa-2,4-diene-1-thione

2-(4-methyl-1,3,5-triazin-2-yl)cyclohexa-2,4-diene-1-thione (PubChem CID 88602223) has the molecular formula C10H9N3S and a molecular weight of 203.27 g/mol. Its IUPAC name is 2-(4-methyl-1,3,5-triazin-2-yl)cyclohexa-2,4-diene-1-thione.

Molecular Properties

Compound Name2-(4-methyl-1,3,5-triazin-2-yl)cyclohexa-2,4-diene-1-thione
PubChem CID88602223
Molecular FormulaC10H9N3S
Molecular Weight203.27 g/mol
Exact Mass203.05
IUPAC Name2-(4-methyl-1,3,5-triazin-2-yl)cyclohexa-2,4-diene-1-thione
SMILESCc1ncnc(C2=CC=CCC2=S)n1
InChIInChI=1S/C10H9N3S/c1-7-11-6-12-10(13-7)8-4-2-3-5-9(8)14/h2-4,6H,5H2,1H3
InChIKeyKWTVVSBYBJDGMV-UHFFFAOYSA-N
XLogP1.89
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.27
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methyl-1,3,5-triazin-2-yl)cyclohexa-2,4-diene-1-thione?
The IUPAC name of 2-(4-methyl-1,3,5-triazin-2-yl)cyclohexa-2,4-diene-1-thione (CID 88602223) is 2-(4-methyl-1,3,5-triazin-2-yl)cyclohexa-2,4-diene-1-thione.
What is the SMILES notation for 2-(4-methyl-1,3,5-triazin-2-yl)cyclohexa-2,4-diene-1-thione?
The canonical SMILES for 2-(4-methyl-1,3,5-triazin-2-yl)cyclohexa-2,4-diene-1-thione is Cc1ncnc(C2=CC=CCC2=S)n1.
What is the InChIKey of 2-(4-methyl-1,3,5-triazin-2-yl)cyclohexa-2,4-diene-1-thione?
The InChIKey is KWTVVSBYBJDGMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N3S/c1-7-11-6-12-10(13-7)8-4-2-3-5-9(8)14/h2-4,6H,5H2,1H3.
What are the key properties of 2-(4-methyl-1,3,5-triazin-2-yl)cyclohexa-2,4-diene-1-thione?
2-(4-methyl-1,3,5-triazin-2-yl)cyclohexa-2,4-diene-1-thione has a molecular weight of 203.27 g/mol, XLogP of 1.89, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methyl-1,3,5-triazin-2-yl)cyclohexa-2,4-diene-1-thione is sourced from PubChem (CID 88602223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).