2-chloro-4-(4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl)benzonitrile

C12H10ClN3OS — CID 50915198

IUPAC2-chloro-4-(4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl)benzonitrile
SMILESCC1(C)NC(=S)N(c2ccc(C#N)c(Cl)c2)C1=O
InChIInChI=1S/C12H10ClN3OS/c1-12(2)10(17)16(11(18)15-12)8-4-3-7(6-14)9(13)5-8/h3-5H,1-2H3,(H,15,18)
InChIKeyXYXGOXZJXGSUFQ-UHFFFAOYSA-N
MW279.75 g/mol
LogP2.21
Rot. Bonds1

About 2-chloro-4-(4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl)benzonitrile

2-chloro-4-(4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl)benzonitrile (PubChem CID 50915198) has the molecular formula C12H10ClN3OS and a molecular weight of 279.75 g/mol. Its IUPAC name is 2-chloro-4-(4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl)benzonitrile.

Molecular Properties

Compound Name2-chloro-4-(4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl)benzonitrile
PubChem CID50915198
Molecular FormulaC12H10ClN3OS
Molecular Weight279.75 g/mol
Exact Mass279.02
IUPAC Name2-chloro-4-(4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl)benzonitrile
SMILESCC1(C)NC(=S)N(c2ccc(C#N)c(Cl)c2)C1=O
InChIInChI=1S/C12H10ClN3OS/c1-12(2)10(17)16(11(18)15-12)8-4-3-7(6-14)9(13)5-8/h3-5H,1-2H3,(H,15,18)
InChIKeyXYXGOXZJXGSUFQ-UHFFFAOYSA-N
XLogP2.21
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.75
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-5-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzenesulfonamide
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2-chloro-4-(2,2-dimethyl-3-oxopiperazin-1-yl)benzonitrile
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2-chloro-4-[3-(3-fluoro-4-methoxyphenyl)-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzonitrile
CID 118884111
2-chloro-4-[4,4-dimethyl-5-oxo-3-[4-(4-propan-2-yloxyphenyl)phenyl]-2-sulfanylideneimidazolidin-1-yl]benzonitrile
CID 170669690
5-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-2-fluorobenzonitrile
CID 162676558
4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-2-(trifluoromethyl)benzonitrile
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4-(5-bromo-3,3-dimethyl-2-oxoindol-1-yl)-2-chlorobenzonitrile
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2-chloro-4-(3-methyl-2,5-dioxopyrrol-1-yl)benzonitrile
CID 43237080
3-(2,6-dimethyl-4-pyridinyl)-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one
CID 22949183
5,5-dimethyl-3-(1-oxo-3H-2-benzofuran-5-yl)-2-sulfanylideneimidazolidin-4-one
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2-chloro-4-(5-ethyl-3,3-dimethyl-2,4-dioxopyrrolidin-1-yl)benzonitrile
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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl)benzonitrile?
The IUPAC name of 2-chloro-4-(4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl)benzonitrile (CID 50915198) is 2-chloro-4-(4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl)benzonitrile.
What is the SMILES notation for 2-chloro-4-(4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl)benzonitrile?
The canonical SMILES for 2-chloro-4-(4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl)benzonitrile is CC1(C)NC(=S)N(c2ccc(C#N)c(Cl)c2)C1=O.
What is the InChIKey of 2-chloro-4-(4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl)benzonitrile?
The InChIKey is XYXGOXZJXGSUFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClN3OS/c1-12(2)10(17)16(11(18)15-12)8-4-3-7(6-14)9(13)5-8/h3-5H,1-2H3,(H,15,18).
What are the key properties of 2-chloro-4-(4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl)benzonitrile?
2-chloro-4-(4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl)benzonitrile has a molecular weight of 279.75 g/mol, XLogP of 2.21, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl)benzonitrile is sourced from PubChem (CID 50915198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).