2-[4-chloro-6-(6-sulfanylidenecyclohexa-1,3-dien-1-yl)-1,3,5-triazin-2-yl]cyclohexa-2,4-diene-1-thione

C15H10ClN3S2 — CID 88820704

IUPAC2-[4-chloro-6-(6-sulfanylidenecyclohexa-1,3-dien-1-yl)-1,3,5-triazin-2-yl]cyclohexa-2,4-diene-1-thione
SMILESS=C1CC=CC=C1c1nc(Cl)nc(C2=CC=CCC2=S)n1
InChIInChI=1S/C15H10ClN3S2/c16-15-18-13(9-5-1-3-7-11(9)20)17-14(19-15)10-6-2-4-8-12(10)21/h1-6H,7-8H2
InChIKeyDLMJZVQKFPJAHJ-UHFFFAOYSA-N
MW331.85 g/mol
LogP3.95
Rot. Bonds2

About 2-[4-chloro-6-(6-sulfanylidenecyclohexa-1,3-dien-1-yl)-1,3,5-triazin-2-yl]cyclohexa-2,4-diene-1-thione

2-[4-chloro-6-(6-sulfanylidenecyclohexa-1,3-dien-1-yl)-1,3,5-triazin-2-yl]cyclohexa-2,4-diene-1-thione (PubChem CID 88820704) has the molecular formula C15H10ClN3S2 and a molecular weight of 331.85 g/mol. Its IUPAC name is 2-[4-chloro-6-(6-sulfanylidenecyclohexa-1,3-dien-1-yl)-1,3,5-triazin-2-yl]cyclohexa-2,4-diene-1-thione.

Molecular Properties

Compound Name2-[4-chloro-6-(6-sulfanylidenecyclohexa-1,3-dien-1-yl)-1,3,5-triazin-2-yl]cyclohexa-2,4-diene-1-thione
PubChem CID88820704
Molecular FormulaC15H10ClN3S2
Molecular Weight331.85 g/mol
Exact Mass331.00
IUPAC Name2-[4-chloro-6-(6-sulfanylidenecyclohexa-1,3-dien-1-yl)-1,3,5-triazin-2-yl]cyclohexa-2,4-diene-1-thione
SMILESS=C1CC=CC=C1c1nc(Cl)nc(C2=CC=CCC2=S)n1
InChIInChI=1S/C15H10ClN3S2/c16-15-18-13(9-5-1-3-7-11(9)20)17-14(19-15)10-6-2-4-8-12(10)21/h1-6H,7-8H2
InChIKeyDLMJZVQKFPJAHJ-UHFFFAOYSA-N
XLogP3.95
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.85
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-chloro-6-(6-sulfanylidenecyclohexa-1,3-dien-1-yl)-1,3,5-triazin-2-yl]cyclohexa-2,4-diene-1-thione?
The IUPAC name of 2-[4-chloro-6-(6-sulfanylidenecyclohexa-1,3-dien-1-yl)-1,3,5-triazin-2-yl]cyclohexa-2,4-diene-1-thione (CID 88820704) is 2-[4-chloro-6-(6-sulfanylidenecyclohexa-1,3-dien-1-yl)-1,3,5-triazin-2-yl]cyclohexa-2,4-diene-1-thione.
What is the SMILES notation for 2-[4-chloro-6-(6-sulfanylidenecyclohexa-1,3-dien-1-yl)-1,3,5-triazin-2-yl]cyclohexa-2,4-diene-1-thione?
The canonical SMILES for 2-[4-chloro-6-(6-sulfanylidenecyclohexa-1,3-dien-1-yl)-1,3,5-triazin-2-yl]cyclohexa-2,4-diene-1-thione is S=C1CC=CC=C1c1nc(Cl)nc(C2=CC=CCC2=S)n1.
What is the InChIKey of 2-[4-chloro-6-(6-sulfanylidenecyclohexa-1,3-dien-1-yl)-1,3,5-triazin-2-yl]cyclohexa-2,4-diene-1-thione?
The InChIKey is DLMJZVQKFPJAHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10ClN3S2/c16-15-18-13(9-5-1-3-7-11(9)20)17-14(19-15)10-6-2-4-8-12(10)21/h1-6H,7-8H2.
What are the key properties of 2-[4-chloro-6-(6-sulfanylidenecyclohexa-1,3-dien-1-yl)-1,3,5-triazin-2-yl]cyclohexa-2,4-diene-1-thione?
2-[4-chloro-6-(6-sulfanylidenecyclohexa-1,3-dien-1-yl)-1,3,5-triazin-2-yl]cyclohexa-2,4-diene-1-thione has a molecular weight of 331.85 g/mol, XLogP of 3.95, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-6-(6-sulfanylidenecyclohexa-1,3-dien-1-yl)-1,3,5-triazin-2-yl]cyclohexa-2,4-diene-1-thione is sourced from PubChem (CID 88820704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).