3-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)benzonitrile

C10H6N2OS2 — CID 4224794

IUPAC3-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)benzonitrile
SMILESN#Cc1cccc(N2C(=O)CSC2=S)c1
InChIInChI=1S/C10H6N2OS2/c11-5-7-2-1-3-8(4-7)12-9(13)6-15-10(12)14/h1-4H,6H2
InChIKeyXINQIMCMPOABEI-UHFFFAOYSA-N
MW234.31 g/mol
LogP1.92
Rot. Bonds1

About 3-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)benzonitrile

3-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)benzonitrile (PubChem CID 4224794) has the molecular formula C10H6N2OS2 and a molecular weight of 234.31 g/mol. Its IUPAC name is 3-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)benzonitrile.

Molecular Properties

Compound Name3-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)benzonitrile
PubChem CID4224794
Molecular FormulaC10H6N2OS2
Molecular Weight234.31 g/mol
Exact Mass233.99
IUPAC Name3-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)benzonitrile
SMILESN#Cc1cccc(N2C(=O)CSC2=S)c1
InChIInChI=1S/C10H6N2OS2/c11-5-7-2-1-3-8(4-7)12-9(13)6-15-10(12)14/h1-4H,6H2
InChIKeyXINQIMCMPOABEI-UHFFFAOYSA-N
XLogP1.92
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.31
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'rhod_sat_A(33)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)benzonitrile
CID 60790770
3-(2,4,6-trioxo-1,3-diazinan-1-yl)benzonitrile
CID 112597673
3-(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)benzonitrile
CID 103979496
3-(5,5-dimethyl-2,6-dioxo-1,3-diazinan-1-yl)benzonitrile
CID 113308344
3-(1,3-dioxo-2-azaspiro[4.4]nonan-2-yl)benzonitrile
CID 43385996
3-[2,5-dioxo-3-(1-phenylpropyl)imidazolidin-1-yl]benzonitrile
CID 102563120
3-(3-amino-2-methyl-5-oxopyrrolidin-1-yl)benzonitrile
CID 117022561
3-(2,2-dimethyl-7-oxo-1,4-diazepan-1-yl)benzonitrile
CID 117023517
3-(3,5-dioxo-1,2,4-triazolidin-4-yl)benzonitrile
CID 71417733
3-(5,6-diamino-4-oxo-2-sulfanylidenepyrimidin-1-yl)benzonitrile
CID 86636059
3-(4-ethyl-3-oxopiperazin-1-yl)benzonitrile
CID 117013635
3-(4-amino-2-oxopiperazin-1-yl)benzonitrile
CID 123949255

Frequently Asked Questions

What is the IUPAC name of 3-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)benzonitrile?
The IUPAC name of 3-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)benzonitrile (CID 4224794) is 3-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)benzonitrile.
What is the SMILES notation for 3-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)benzonitrile?
The canonical SMILES for 3-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)benzonitrile is N#Cc1cccc(N2C(=O)CSC2=S)c1.
What is the InChIKey of 3-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)benzonitrile?
The InChIKey is XINQIMCMPOABEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6N2OS2/c11-5-7-2-1-3-8(4-7)12-9(13)6-15-10(12)14/h1-4H,6H2.
What are the key properties of 3-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)benzonitrile?
3-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)benzonitrile has a molecular weight of 234.31 g/mol, XLogP of 1.92, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)benzonitrile is sourced from PubChem (CID 4224794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).