2-iodo-4-(3,4,4-trimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl)benzonitrile

C13H12IN3OS — CID 10385374

IUPAC2-iodo-4-(3,4,4-trimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl)benzonitrile
SMILESCN1C(=S)N(c2ccc(C#N)c(I)c2)C(=O)C1(C)C
InChIInChI=1S/C13H12IN3OS/c1-13(2)11(18)17(12(19)16(13)3)9-5-4-8(7-15)10(14)6-9/h4-6H,1-3H3
InChIKeyCQZKJGPCOQHMKP-UHFFFAOYSA-N
MW385.23 g/mol
LogP2.50
Rot. Bonds1

About 2-iodo-4-(3,4,4-trimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl)benzonitrile

2-iodo-4-(3,4,4-trimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl)benzonitrile (PubChem CID 10385374) has the molecular formula C13H12IN3OS and a molecular weight of 385.23 g/mol. Its IUPAC name is 2-iodo-4-(3,4,4-trimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl)benzonitrile.

Molecular Properties

Compound Name2-iodo-4-(3,4,4-trimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl)benzonitrile
PubChem CID10385374
Molecular FormulaC13H12IN3OS
Molecular Weight385.23 g/mol
Exact Mass384.97
IUPAC Name2-iodo-4-(3,4,4-trimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl)benzonitrile
SMILESCN1C(=S)N(c2ccc(C#N)c(I)c2)C(=O)C1(C)C
InChIInChI=1S/C13H12IN3OS/c1-13(2)11(18)17(12(19)16(13)3)9-5-4-8(7-15)10(14)6-9/h4-6H,1-3H3
InChIKeyCQZKJGPCOQHMKP-UHFFFAOYSA-N
XLogP2.50
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.23
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-iodo-4-(3,4,4-trimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl)benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(3,4,4-Trimethyl-5-oxo-2-thioxo-1-imidazolidinyl)-2-(trifluoromethyl)benzonitrile
CID 132581
4-(4,4-Dimethyl-5-oxo-2-thioxo-1-imidazolidinyl)-2-trifluoromethylbenzonitrile
CID 22116941
4-[3-(4-Hydroxy-butyl)-4,4-dimethyl-5-oxo-2-thioxo-imidazolidin-1-yl]-2-iodo-benzonitrile
CID 11744105
4-[3-Phenyl-4,4-dimethyl-5-oxo-2-thioxoimidazolidin-1-yl]-2-trifluoromethylbenzonitrile
CID 15952779
(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-1-methyl-3-phenyl-2-sulfanylideneimidazolidin-4-one
CID 2538148
4-[3-(4-Hydroxy-butyl)-4,4-dimethyl-2,5-dioxo-imidazolidin-1-yl]-2-iodo-benzonitrile
CID 10320304
4-[3-((E)-3-Iodo-allyl)-4,4-dimethyl-2,5-dioxo-imidazolidin-1-yl]-2-trifluoromethyl-benzonitrile
CID 10367115
2-Iodo-4-(3,4,4-trimethyl-2,5-dioxo-imidazolidin-1-yl)-benzonitrile
CID 10406766
4-(3-Butyl-4,4-dimethyl-2,5-dioxo-imidazolidin-1-yl)-2-iodo-benzonitrile
CID 44395341
4-(4,4-Dimethyl-2,5-dioxo-imidazolidin-1-yl)-2-iodo-benzonitrile
CID 44395372
4-[4,4-Dimethyl-2,5-dioxo-3-(3-phenyl-propyl)-imidazolidin-1-yl]-2-iodo-benzonitrile
CID 44395375
4-(3-Allyl-4,4-dimethyl-2,5-dioxo-imidazolidin-1-yl)-2-iodo-benzonitrile
CID 44395390

Frequently Asked Questions

What is the IUPAC name of 2-iodo-4-(3,4,4-trimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl)benzonitrile?
The IUPAC name of 2-iodo-4-(3,4,4-trimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl)benzonitrile (CID 10385374) is 2-iodo-4-(3,4,4-trimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl)benzonitrile.
What is the SMILES notation for 2-iodo-4-(3,4,4-trimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl)benzonitrile?
The canonical SMILES for 2-iodo-4-(3,4,4-trimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl)benzonitrile is CN1C(=S)N(c2ccc(C#N)c(I)c2)C(=O)C1(C)C.
What is the InChIKey of 2-iodo-4-(3,4,4-trimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl)benzonitrile?
The InChIKey is CQZKJGPCOQHMKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12IN3OS/c1-13(2)11(18)17(12(19)16(13)3)9-5-4-8(7-15)10(14)6-9/h4-6H,1-3H3.
What are the key properties of 2-iodo-4-(3,4,4-trimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl)benzonitrile?
2-iodo-4-(3,4,4-trimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl)benzonitrile has a molecular weight of 385.23 g/mol, XLogP of 2.50, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodo-4-(3,4,4-trimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl)benzonitrile is sourced from PubChem (CID 10385374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).