3-phenyl-4,6-bis(sulfanylidene)-1,3,5-thiadiazinan-2-one

C9H6N2OS3 — CID 14201302

IUPAC3-phenyl-4,6-bis(sulfanylidene)-1,3,5-thiadiazinan-2-one
SMILESO=c1sc(=S)[nH]c(=S)n1-c1ccccc1
InChIInChI=1S/C9H6N2OS3/c12-9-11(6-4-2-1-3-5-6)7(13)10-8(14)15-9/h1-5H,(H,10,13,14)
InChIKeyGBOLQYMXVNYLOV-UHFFFAOYSA-N
MW254.36 g/mol
LogP2.69
Rot. Bonds1

About 3-phenyl-4,6-bis(sulfanylidene)-1,3,5-thiadiazinan-2-one

3-phenyl-4,6-bis(sulfanylidene)-1,3,5-thiadiazinan-2-one (PubChem CID 14201302) has the molecular formula C9H6N2OS3 and a molecular weight of 254.36 g/mol. Its IUPAC name is 3-phenyl-4,6-bis(sulfanylidene)-1,3,5-thiadiazinan-2-one.

Molecular Properties

Compound Name3-phenyl-4,6-bis(sulfanylidene)-1,3,5-thiadiazinan-2-one
PubChem CID14201302
Molecular FormulaC9H6N2OS3
Molecular Weight254.36 g/mol
Exact Mass253.96
IUPAC Name3-phenyl-4,6-bis(sulfanylidene)-1,3,5-thiadiazinan-2-one
SMILESO=c1sc(=S)[nH]c(=S)n1-c1ccccc1
InChIInChI=1S/C9H6N2OS3/c12-9-11(6-4-2-1-3-5-6)7(13)10-8(14)15-9/h1-5H,(H,10,13,14)
InChIKeyGBOLQYMXVNYLOV-UHFFFAOYSA-N
XLogP2.69
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.36
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

5,13-diphenyl-4,14-bis(sulfanylidene)-8,10-dithia-3,5,13,15-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2(7),11(16)-triene-6,12-dione
CID 15475068
4-phenyl-5-sulfanylidene-1,2,4-triazolidin-3-one
CID 2736604
3,6-diphenyl-2-sulfanylidene-1H-pyrimidin-4-one
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11-phenyl-10-sulfanylidene-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-12-one
CID 743434
SODIUM 4-OXO-3-PH-3,4,5,6,78-HEXAHYDRO(1)BENZOTHIENO(2,3-D)PYRIMIDINE-2-THIOLATE
CID 126958698
3-(2,6-dimethylphenyl)-6-phenyl-2,5-bis(sulfanylidene)-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one
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5-methyl-2-oxo-3-phenyl-1,3-thiazol-4-olate
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3,4,5-triphenyl-1H-imidazole-2-thione
CID 807387
6-bromo-3-phenyl-2-sulfanylidene-1H-quinazolin-4-one
CID 786570
6-ethyl-5-methylsulfanyl-3-phenyl-2-sulfanylidene-1H-pyrimidin-4-one
CID 144746796
3-(4-ethoxyphenyl)-6-phenyl-2,5-bis(sulfanylidene)-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one
CID 4067366
6-(4-ethoxyphenyl)-3-phenyl-2,5-bis(sulfanylidene)-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one
CID 3435670

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-4,6-bis(sulfanylidene)-1,3,5-thiadiazinan-2-one?
The IUPAC name of 3-phenyl-4,6-bis(sulfanylidene)-1,3,5-thiadiazinan-2-one (CID 14201302) is 3-phenyl-4,6-bis(sulfanylidene)-1,3,5-thiadiazinan-2-one.
What is the SMILES notation for 3-phenyl-4,6-bis(sulfanylidene)-1,3,5-thiadiazinan-2-one?
The canonical SMILES for 3-phenyl-4,6-bis(sulfanylidene)-1,3,5-thiadiazinan-2-one is O=c1sc(=S)[nH]c(=S)n1-c1ccccc1.
What is the InChIKey of 3-phenyl-4,6-bis(sulfanylidene)-1,3,5-thiadiazinan-2-one?
The InChIKey is GBOLQYMXVNYLOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6N2OS3/c12-9-11(6-4-2-1-3-5-6)7(13)10-8(14)15-9/h1-5H,(H,10,13,14).
What are the key properties of 3-phenyl-4,6-bis(sulfanylidene)-1,3,5-thiadiazinan-2-one?
3-phenyl-4,6-bis(sulfanylidene)-1,3,5-thiadiazinan-2-one has a molecular weight of 254.36 g/mol, XLogP of 2.69, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-4,6-bis(sulfanylidene)-1,3,5-thiadiazinan-2-one is sourced from PubChem (CID 14201302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).