(6,7-diphenyl-5-sulfanylidene-7H-[1,3,4]thiadiazolo[3,2-a][1,3,5]triazin-2-yl) N-phenylcarbamodithioate

C23H17N5S4 — CID 10051308

IUPAC(6,7-diphenyl-5-sulfanylidene-7H-[1,3,4]thiadiazolo[3,2-a][1,3,5]triazin-2-yl) N-phenylcarbamodithioate
SMILESS=C(Nc1ccccc1)SC1=NN2C(=S)N(c3ccccc3)C(c3ccccc3)N=C2S1
InChIInChI=1S/C23H17N5S4/c29-21(24-17-12-6-2-7-13-17)32-22-26-28-20(31-22)25-19(16-10-4-1-5-11-16)27(23(28)30)18-14-8-3-9-15-18/h1-15,19H,(H,24,29)
InChIKeyIEOWSPWNMCOFJJ-UHFFFAOYSA-N
MW491.69 g/mol
LogP6.30
Rot. Bonds3

About (6,7-diphenyl-5-sulfanylidene-7H-[1,3,4]thiadiazolo[3,2-a][1,3,5]triazin-2-yl) N-phenylcarbamodithioate

(6,7-diphenyl-5-sulfanylidene-7H-[1,3,4]thiadiazolo[3,2-a][1,3,5]triazin-2-yl) N-phenylcarbamodithioate (PubChem CID 10051308) has the molecular formula C23H17N5S4 and a molecular weight of 491.69 g/mol. Its IUPAC name is (6,7-diphenyl-5-sulfanylidene-7H-[1,3,4]thiadiazolo[3,2-a][1,3,5]triazin-2-yl) N-phenylcarbamodithioate.

Molecular Properties

Compound Name(6,7-diphenyl-5-sulfanylidene-7H-[1,3,4]thiadiazolo[3,2-a][1,3,5]triazin-2-yl) N-phenylcarbamodithioate
PubChem CID10051308
Molecular FormulaC23H17N5S4
Molecular Weight491.69 g/mol
Exact Mass491.04
IUPAC Name(6,7-diphenyl-5-sulfanylidene-7H-[1,3,4]thiadiazolo[3,2-a][1,3,5]triazin-2-yl) N-phenylcarbamodithioate
SMILESS=C(Nc1ccccc1)SC1=NN2C(=S)N(c3ccccc3)C(c3ccccc3)N=C2S1
InChIInChI=1S/C23H17N5S4/c29-21(24-17-12-6-2-7-13-17)32-22-26-28-20(31-22)25-19(16-10-4-1-5-11-16)27(23(28)30)18-14-8-3-9-15-18/h1-15,19H,(H,24,29)
InChIKeyIEOWSPWNMCOFJJ-UHFFFAOYSA-N
XLogP6.30
TPSA43.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.69
LogP ≤ 56.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 (6,7-diphenyl-5-sulfanylidene-7H-[1,3,4]thiadiazolo[3,2-a][1,3,5]triazin-2-yl) N-phenylcarbamodithioate?
The IUPAC name of (6,7-diphenyl-5-sulfanylidene-7H-[1,3,4]thiadiazolo[3,2-a][1,3,5]triazin-2-yl) N-phenylcarbamodithioate (CID 10051308) is (6,7-diphenyl-5-sulfanylidene-7H-[1,3,4]thiadiazolo[3,2-a][1,3,5]triazin-2-yl) N-phenylcarbamodithioate.
What is the SMILES notation for (6,7-diphenyl-5-sulfanylidene-7H-[1,3,4]thiadiazolo[3,2-a][1,3,5]triazin-2-yl) N-phenylcarbamodithioate?
The canonical SMILES for (6,7-diphenyl-5-sulfanylidene-7H-[1,3,4]thiadiazolo[3,2-a][1,3,5]triazin-2-yl) N-phenylcarbamodithioate is S=C(Nc1ccccc1)SC1=NN2C(=S)N(c3ccccc3)C(c3ccccc3)N=C2S1.
What is the InChIKey of (6,7-diphenyl-5-sulfanylidene-7H-[1,3,4]thiadiazolo[3,2-a][1,3,5]triazin-2-yl) N-phenylcarbamodithioate?
The InChIKey is IEOWSPWNMCOFJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17N5S4/c29-21(24-17-12-6-2-7-13-17)32-22-26-28-20(31-22)25-19(16-10-4-1-5-11-16)27(23(28)30)18-14-8-3-9-15-18/h1-15,19H,(H,24,29).
What are the key properties of (6,7-diphenyl-5-sulfanylidene-7H-[1,3,4]thiadiazolo[3,2-a][1,3,5]triazin-2-yl) N-phenylcarbamodithioate?
(6,7-diphenyl-5-sulfanylidene-7H-[1,3,4]thiadiazolo[3,2-a][1,3,5]triazin-2-yl) N-phenylcarbamodithioate has a molecular weight of 491.69 g/mol, XLogP of 6.30, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6,7-diphenyl-5-sulfanylidene-7H-[1,3,4]thiadiazolo[3,2-a][1,3,5]triazin-2-yl) N-phenylcarbamodithioate is sourced from PubChem (CID 10051308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).