3-(4-isocyano-3-methylphenyl)-1-(3-isoquinolin-7-yloxypropyl)-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one

C25H24N4O2S — CID 153212619

IUPAC3-(4-isocyano-3-methylphenyl)-1-(3-isoquinolin-7-yloxypropyl)-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one
SMILES[C-]#[N+]c1ccc(N2C(=O)C(C)(C)N(CCCOc3ccc4ccncc4c3)C2=S)cc1C
InChIInChI=1S/C25H24N4O2S/c1-17-14-20(7-9-22(17)26-4)29-23(30)25(2,3)28(24(29)32)12-5-13-31-21-8-6-18-10-11-27-16-19(18)15-21/h6-11,14-16H,5,12-13H2,1-3H3
InChIKeyWMCDTCFWOUTULH-UHFFFAOYSA-N
MW444.56 g/mol
LogP5.28
Rot. Bonds6

About 3-(4-isocyano-3-methylphenyl)-1-(3-isoquinolin-7-yloxypropyl)-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one

3-(4-isocyano-3-methylphenyl)-1-(3-isoquinolin-7-yloxypropyl)-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one (PubChem CID 153212619) has the molecular formula C25H24N4O2S and a molecular weight of 444.56 g/mol. Its IUPAC name is 3-(4-isocyano-3-methylphenyl)-1-(3-isoquinolin-7-yloxypropyl)-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name3-(4-isocyano-3-methylphenyl)-1-(3-isoquinolin-7-yloxypropyl)-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one
PubChem CID153212619
Molecular FormulaC25H24N4O2S
Molecular Weight444.56 g/mol
Exact Mass444.16
IUPAC Name3-(4-isocyano-3-methylphenyl)-1-(3-isoquinolin-7-yloxypropyl)-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one
SMILES[C-]#[N+]c1ccc(N2C(=O)C(C)(C)N(CCCOc3ccc4ccncc4c3)C2=S)cc1C
InChIInChI=1S/C25H24N4O2S/c1-17-14-20(7-9-22(17)26-4)29-23(30)25(2,3)28(24(29)32)12-5-13-31-21-8-6-18-10-11-27-16-19(18)15-21/h6-11,14-16H,5,12-13H2,1-3H3
InChIKeyWMCDTCFWOUTULH-UHFFFAOYSA-N
XLogP5.28
TPSA50.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.56
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(3-chloro-4-isocyanophenyl)-1-[3-(2-chloro-4-pyridin-4-ylphenoxy)propyl]-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one
CID 123625652
3-(3-fluoro-4-isocyanophenyl)-5,5-dimethyl-1-[3-(4-phenylphenoxy)propyl]-2-sulfanylideneimidazolidin-4-one
CID 159816092
3-(3-chloro-4-isocyanophenyl)-5,5-dimethyl-1-[3-[4-[(propan-2-ylamino)methyl]phenoxy]propyl]-2-sulfanylideneimidazolidin-4-one
CID 59296412
3-(3-chloro-4-isocyano-2-methylphenyl)-1-[3-[4-(3-chloro-4-pyridinyl)phenoxy]propyl]-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one
CID 123972321
3-(3-chloro-4-isocyanophenyl)-5,5-dimethyl-1-[3-(4-pyridin-4-ylphenoxy)propyl]imidazolidine-2,4-dione;3-(3-fluoro-4-isocyanophenyl)-5,5-dimethyl-1-[3-(4-pyridin-4-ylphenoxy)propyl]imidazolidine-2,4-dione;3-(4-isocyano-2,3-dimethylphenyl)-5,5-dimethyl-1-[3-(4-pyridin-4-ylphenoxy)propyl]imidazolidine-2,4-dione;3-(4-isocyano-2,3-dimethylphenyl)-5,5-dimethyl-1-[3-(4-pyridin-4-ylphenoxy)propyl]-2-sulfanylideneimidazolidin-4-one;3-(4-isocyano-2,3-dimethylphenyl)-5,5-dimethyl-1-[3-[4-pyridin-4-yl-3-(trifluoromethyl)phenoxy]propyl]-2-sulfanylideneimidazolidin-4-one;3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-1-[3-(4-pyridin-4-ylphenoxy)propyl]imidazolidine-2,4-dione
CID 158817626
N-[4-[3-[3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]propoxy]phenyl]acetamide
CID 59296422
3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-1-[3-[2-methyl-4-(morpholin-4-ylmethyl)phenoxy]propyl]-2-sulfanylideneimidazolidin-4-one
CID 59296414
3-(3-chloro-4-isocyanophenyl)-1-[3-[[5-(1-hydroxypyridin-1-ium-4-yl)-2-pyridinyl]oxy]propyl]-5,5-dimethylimidazolidine-2,4-dione
CID 123305401
1-(4-azidophenyl)-3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one
CID 147851614
1-(4-azidobutyl)-3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one
CID 59296612
1-[4-(aminomethyl)-3-chlorophenyl]-3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one
CID 160890750
7-pentoxyisoquinoline
CID 151702579

Frequently Asked Questions

What is the IUPAC name of 3-(4-isocyano-3-methylphenyl)-1-(3-isoquinolin-7-yloxypropyl)-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of 3-(4-isocyano-3-methylphenyl)-1-(3-isoquinolin-7-yloxypropyl)-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one (CID 153212619) is 3-(4-isocyano-3-methylphenyl)-1-(3-isoquinolin-7-yloxypropyl)-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for 3-(4-isocyano-3-methylphenyl)-1-(3-isoquinolin-7-yloxypropyl)-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for 3-(4-isocyano-3-methylphenyl)-1-(3-isoquinolin-7-yloxypropyl)-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one is [C-]#[N+]c1ccc(N2C(=O)C(C)(C)N(CCCOc3ccc4ccncc4c3)C2=S)cc1C.
What is the InChIKey of 3-(4-isocyano-3-methylphenyl)-1-(3-isoquinolin-7-yloxypropyl)-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one?
The InChIKey is WMCDTCFWOUTULH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O2S/c1-17-14-20(7-9-22(17)26-4)29-23(30)25(2,3)28(24(29)32)12-5-13-31-21-8-6-18-10-11-27-16-19(18)15-21/h6-11,14-16H,5,12-13H2,1-3H3.
What are the key properties of 3-(4-isocyano-3-methylphenyl)-1-(3-isoquinolin-7-yloxypropyl)-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one?
3-(4-isocyano-3-methylphenyl)-1-(3-isoquinolin-7-yloxypropyl)-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one has a molecular weight of 444.56 g/mol, XLogP of 5.28, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-isocyano-3-methylphenyl)-1-(3-isoquinolin-7-yloxypropyl)-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 153212619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).