4-[3-(4-hydroxybutyl)-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-iodobenzonitrile

C16H18IN3O2S — CID 11744105

IUPAC4-[3-(4-hydroxybutyl)-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-iodobenzonitrile
SMILESCC1(C)C(=O)N(c2ccc(C#N)c(I)c2)C(=S)N1CCCCO
InChIInChI=1S/C16H18IN3O2S/c1-16(2)14(22)20(15(23)19(16)7-3-4-8-21)12-6-5-11(10-18)13(17)9-12/h5-6,9,21H,3-4,7-8H2,1-2H3
InChIKeyCOLBUQNTUDHMHF-UHFFFAOYSA-N
MW443.31 g/mol
LogP2.65
Rot. Bonds5

About 4-[3-(4-hydroxybutyl)-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-iodobenzonitrile

4-[3-(4-hydroxybutyl)-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-iodobenzonitrile (PubChem CID 11744105) has the molecular formula C16H18IN3O2S and a molecular weight of 443.31 g/mol. Its IUPAC name is 4-[3-(4-hydroxybutyl)-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-iodobenzonitrile.

Molecular Properties

Compound Name4-[3-(4-hydroxybutyl)-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-iodobenzonitrile
PubChem CID11744105
Molecular FormulaC16H18IN3O2S
Molecular Weight443.31 g/mol
Exact Mass443.02
IUPAC Name4-[3-(4-hydroxybutyl)-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-iodobenzonitrile
SMILESCC1(C)C(=O)N(c2ccc(C#N)c(I)c2)C(=S)N1CCCCO
InChIInChI=1S/C16H18IN3O2S/c1-16(2)14(22)20(15(23)19(16)7-3-4-8-21)12-6-5-11(10-18)13(17)9-12/h5-6,9,21H,3-4,7-8H2,1-2H3
InChIKeyCOLBUQNTUDHMHF-UHFFFAOYSA-N
XLogP2.65
TPSA67.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.31
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(3-(4-Hydroxybutyl)-4,4-dimethyl-2,5-dioxo-1-imidazolidinyl)-2-(trifluoromethyl)benzonitrile
CID 132981
RU 59063
CID 197655
1-[3-(Trifluoromethyl)-4-cyanophenyl]-2-thioxo-4,4-dimethyl-5-oxoimidazolidine-3-butanoic acid
CID 25132127
4-[3-(4-Hydroxy-butyl)-4,4-dimethyl-2,5-dioxo-imidazolidin-1-yl]-2-iodo-benzonitrile
CID 10320304
2-Iodo-4-(3,4,4-trimethyl-5-oxo-2-thioxo-imidazolidin-1-yl)-benzonitrile
CID 10385374
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-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
4-(3-Cyanomethyl-4,4-dimethyl-2,5-dioxo-imidazolidin-1-yl)-2-iodo-benzonitrile
CID 44395391
2-Iodo-4-[3-(2-methoxy-ethyl)-4,4-dimethyl-5-oxo-2-thioxo-imidazolidin-1-yl]-benzonitrile
CID 44395446
4-(3-Benzyl-4,4-dimethyl-5-oxo-2-thioxo-imidazolidin-1-yl)-2-iodo-benzonitrile
CID 44395447

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-hydroxybutyl)-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-iodobenzonitrile?
The IUPAC name of 4-[3-(4-hydroxybutyl)-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-iodobenzonitrile (CID 11744105) is 4-[3-(4-hydroxybutyl)-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-iodobenzonitrile.
What is the SMILES notation for 4-[3-(4-hydroxybutyl)-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-iodobenzonitrile?
The canonical SMILES for 4-[3-(4-hydroxybutyl)-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-iodobenzonitrile is CC1(C)C(=O)N(c2ccc(C#N)c(I)c2)C(=S)N1CCCCO.
What is the InChIKey of 4-[3-(4-hydroxybutyl)-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-iodobenzonitrile?
The InChIKey is COLBUQNTUDHMHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18IN3O2S/c1-16(2)14(22)20(15(23)19(16)7-3-4-8-21)12-6-5-11(10-18)13(17)9-12/h5-6,9,21H,3-4,7-8H2,1-2H3.
What are the key properties of 4-[3-(4-hydroxybutyl)-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-iodobenzonitrile?
4-[3-(4-hydroxybutyl)-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-iodobenzonitrile has a molecular weight of 443.31 g/mol, XLogP of 2.65, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-hydroxybutyl)-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-iodobenzonitrile is sourced from PubChem (CID 11744105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).