3-[5-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]thiophen-2-yl]benzonitrile

C15H9N3OS2 — CID 53261716

IUPAC3-[5-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]thiophen-2-yl]benzonitrile
SMILESN#Cc1cccc(-c2ccc(/C=C3/NC(=S)NC3=O)s2)c1
InChIInChI=1S/C15H9N3OS2/c16-8-9-2-1-3-10(6-9)13-5-4-11(21-13)7-12-14(19)18-15(20)17-12/h1-7H,(H2,17,18,19,20)/b12-7+
InChIKeyKXYGPGRNZVXKSD-KPKJPENVSA-N
MW311.39 g/mol
LogP2.63
Rot. Bonds2

About 3-[5-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]thiophen-2-yl]benzonitrile

3-[5-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]thiophen-2-yl]benzonitrile (PubChem CID 53261716) has the molecular formula C15H9N3OS2 and a molecular weight of 311.39 g/mol. Its IUPAC name is 3-[5-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]thiophen-2-yl]benzonitrile.

Molecular Properties

Compound Name3-[5-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]thiophen-2-yl]benzonitrile
PubChem CID53261716
Molecular FormulaC15H9N3OS2
Molecular Weight311.39 g/mol
Exact Mass311.02
IUPAC Name3-[5-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]thiophen-2-yl]benzonitrile
SMILESN#Cc1cccc(-c2ccc(/C=C3/NC(=S)NC3=O)s2)c1
InChIInChI=1S/C15H9N3OS2/c16-8-9-2-1-3-10(6-9)13-5-4-11(21-13)7-12-14(19)18-15(20)17-12/h1-7H,(H2,17,18,19,20)/b12-7+
InChIKeyKXYGPGRNZVXKSD-KPKJPENVSA-N
XLogP2.63
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.39
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-[5-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]thiophen-2-yl]benzamide
CID 53259669
(5E)-5-[[5-(3-chlorophenyl)thiophen-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 53261658
(5E)-5-[[5-(4-chlorophenyl)thiophen-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 53261659
(5E)-5-[[5-(4-methylsulfanylphenyl)thiophen-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 53261709
(5E)-5-[[5-(4-fluorophenyl)thiophen-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 53261711
(5E)-5-[[5-(3,4-difluorophenyl)thiophen-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 53261712
(5E)-5-[[5-(4-bromophenyl)thiophen-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 53261714
(5E)-2-sulfanylidene-5-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methylidene]imidazolidin-4-one
CID 72793029
(Z)-5-(4-(thiophen-3-yl)benzylidene)imidazolidine-2,4-dione
CID 45271869
(5E)-2-sulfanylidene-5-[[5-[3-(trifluoromethyl)phenyl]thiophen-2-yl]methylidene]imidazolidin-4-one
CID 72793028
(Z)-5-(4-(Thiophen-2-yl)benzylidene)imidazolidine-2,4-dione
CID 44590760
(5E)-5-[[5-(4-methylsulfonylphenyl)thiophen-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 53261710

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]thiophen-2-yl]benzonitrile?
The IUPAC name of 3-[5-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]thiophen-2-yl]benzonitrile (CID 53261716) is 3-[5-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]thiophen-2-yl]benzonitrile.
What is the SMILES notation for 3-[5-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]thiophen-2-yl]benzonitrile?
The canonical SMILES for 3-[5-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]thiophen-2-yl]benzonitrile is N#Cc1cccc(-c2ccc(/C=C3/NC(=S)NC3=O)s2)c1.
What is the InChIKey of 3-[5-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]thiophen-2-yl]benzonitrile?
The InChIKey is KXYGPGRNZVXKSD-KPKJPENVSA-N. The full InChI is InChI=1S/C15H9N3OS2/c16-8-9-2-1-3-10(6-9)13-5-4-11(21-13)7-12-14(19)18-15(20)17-12/h1-7H,(H2,17,18,19,20)/b12-7+.
What are the key properties of 3-[5-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]thiophen-2-yl]benzonitrile?
3-[5-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]thiophen-2-yl]benzonitrile has a molecular weight of 311.39 g/mol, XLogP of 2.63, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]thiophen-2-yl]benzonitrile is sourced from PubChem (CID 53261716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).