4-[4,4-dimethyl-5-oxo-3-[3-[4-(propylaminomethyl)phenoxy]propyl]-2-sulfanylideneimidazolidin-1-yl]-2-methylbenzonitrile

C26H32N4O2S — CID 88561229

IUPAC4-[4,4-dimethyl-5-oxo-3-[3-[4-(propylaminomethyl)phenoxy]propyl]-2-sulfanylideneimidazolidin-1-yl]-2-methylbenzonitrile
SMILESCCCNCc1ccc(OCCCN2C(=S)N(c3ccc(C#N)c(C)c3)C(=O)C2(C)C)cc1
InChIInChI=1S/C26H32N4O2S/c1-5-13-28-18-20-7-11-23(12-8-20)32-15-6-14-29-25(33)30(24(31)26(29,3)4)22-10-9-21(17-27)19(2)16-22/h7-12,16,28H,5-6,13-15,18H2,1-4H3
InChIKeyCONWJHLDIPQULY-UHFFFAOYSA-N
MW464.64 g/mol
LogP4.55
Rot. Bonds10

About 4-[4,4-dimethyl-5-oxo-3-[3-[4-(propylaminomethyl)phenoxy]propyl]-2-sulfanylideneimidazolidin-1-yl]-2-methylbenzonitrile

4-[4,4-dimethyl-5-oxo-3-[3-[4-(propylaminomethyl)phenoxy]propyl]-2-sulfanylideneimidazolidin-1-yl]-2-methylbenzonitrile (PubChem CID 88561229) has the molecular formula C26H32N4O2S and a molecular weight of 464.64 g/mol. Its IUPAC name is 4-[4,4-dimethyl-5-oxo-3-[3-[4-(propylaminomethyl)phenoxy]propyl]-2-sulfanylideneimidazolidin-1-yl]-2-methylbenzonitrile.

Molecular Properties

Compound Name4-[4,4-dimethyl-5-oxo-3-[3-[4-(propylaminomethyl)phenoxy]propyl]-2-sulfanylideneimidazolidin-1-yl]-2-methylbenzonitrile
PubChem CID88561229
Molecular FormulaC26H32N4O2S
Molecular Weight464.64 g/mol
Exact Mass464.22
IUPAC Name4-[4,4-dimethyl-5-oxo-3-[3-[4-(propylaminomethyl)phenoxy]propyl]-2-sulfanylideneimidazolidin-1-yl]-2-methylbenzonitrile
SMILESCCCNCc1ccc(OCCCN2C(=S)N(c3ccc(C#N)c(C)c3)C(=O)C2(C)C)cc1
InChIInChI=1S/C26H32N4O2S/c1-5-13-28-18-20-7-11-23(12-8-20)32-15-6-14-29-25(33)30(24(31)26(29,3)4)22-10-9-21(17-27)19(2)16-22/h7-12,16,28H,5-6,13-15,18H2,1-4H3
InChIKeyCONWJHLDIPQULY-UHFFFAOYSA-N
XLogP4.55
TPSA68.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.64
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[4,4-dimethyl-5-oxo-3-[3-[4-(propylaminomethyl)phenoxy]propyl]-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 88561421
4-[4,4-dimethyl-5-oxo-3-[3-[[6-[(propan-2-ylamino)methyl]-3-pyridinyl]oxy]propyl]-2-sulfanylideneimidazolidin-1-yl]-2-methylbenzonitrile
CID 88561382
4-[4,4-dimethyl-5-oxo-3-[3-[4-[(pentan-3-ylamino)methyl]phenoxy]propyl]-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 88561323
2-chloro-4-[3-[3-[4-[(dimethylamino)methyl]phenoxy]propyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzonitrile
CID 88561231
2-chloro-4-[4,4-dimethyl-5-oxo-3-[3-(4-pyridin-4-ylphenoxy)propyl]-2-sulfanylideneimidazolidin-1-yl]benzonitrile
CID 118182410
4-[3-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]propoxy]-N-propan-2-ylbenzenesulfonamide
CID 88561425
4-(4,4-dimethyl-3-octyl-5-oxo-2-sulfanylideneimidazolidin-1-yl)-2-(trifluoromethyl)benzonitrile
CID 91195000
3-(3-chloro-4-isocyanophenyl)-5,5-dimethyl-1-[3-[4-[(propan-2-ylamino)methyl]phenoxy]propyl]-2-sulfanylideneimidazolidin-4-one
CID 59296412
4-[4,4-dimethyl-3-[3-[2-methyl-4-(morpholin-4-ylmethyl)phenoxy]propyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 88561230
2-chloro-4-[4,4-dimethyl-5-oxo-3-[3-(4-propan-2-ylsulfanylphenoxy)propyl]-2-sulfanylideneimidazolidin-1-yl]-3-methylbenzonitrile
CID 163644528
2-chloro-4-[4,4-dimethyl-5-oxo-3-[3-(4-pyridin-3-ylphenoxy)propyl]-2-sulfanylideneimidazolidin-1-yl]-3-methylbenzonitrile
CID 118182366
2-chloro-4-[4,4-dimethyl-5-oxo-3-[3-(4-propan-2-ylsulfonylphenoxy)propyl]-2-sulfanylideneimidazolidin-1-yl]-3-methylbenzonitrile
CID 88561384

Frequently Asked Questions

What is the IUPAC name of 4-[4,4-dimethyl-5-oxo-3-[3-[4-(propylaminomethyl)phenoxy]propyl]-2-sulfanylideneimidazolidin-1-yl]-2-methylbenzonitrile?
The IUPAC name of 4-[4,4-dimethyl-5-oxo-3-[3-[4-(propylaminomethyl)phenoxy]propyl]-2-sulfanylideneimidazolidin-1-yl]-2-methylbenzonitrile (CID 88561229) is 4-[4,4-dimethyl-5-oxo-3-[3-[4-(propylaminomethyl)phenoxy]propyl]-2-sulfanylideneimidazolidin-1-yl]-2-methylbenzonitrile.
What is the SMILES notation for 4-[4,4-dimethyl-5-oxo-3-[3-[4-(propylaminomethyl)phenoxy]propyl]-2-sulfanylideneimidazolidin-1-yl]-2-methylbenzonitrile?
The canonical SMILES for 4-[4,4-dimethyl-5-oxo-3-[3-[4-(propylaminomethyl)phenoxy]propyl]-2-sulfanylideneimidazolidin-1-yl]-2-methylbenzonitrile is CCCNCc1ccc(OCCCN2C(=S)N(c3ccc(C#N)c(C)c3)C(=O)C2(C)C)cc1.
What is the InChIKey of 4-[4,4-dimethyl-5-oxo-3-[3-[4-(propylaminomethyl)phenoxy]propyl]-2-sulfanylideneimidazolidin-1-yl]-2-methylbenzonitrile?
The InChIKey is CONWJHLDIPQULY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O2S/c1-5-13-28-18-20-7-11-23(12-8-20)32-15-6-14-29-25(33)30(24(31)26(29,3)4)22-10-9-21(17-27)19(2)16-22/h7-12,16,28H,5-6,13-15,18H2,1-4H3.
What are the key properties of 4-[4,4-dimethyl-5-oxo-3-[3-[4-(propylaminomethyl)phenoxy]propyl]-2-sulfanylideneimidazolidin-1-yl]-2-methylbenzonitrile?
4-[4,4-dimethyl-5-oxo-3-[3-[4-(propylaminomethyl)phenoxy]propyl]-2-sulfanylideneimidazolidin-1-yl]-2-methylbenzonitrile has a molecular weight of 464.64 g/mol, XLogP of 4.55, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4,4-dimethyl-5-oxo-3-[3-[4-(propylaminomethyl)phenoxy]propyl]-2-sulfanylideneimidazolidin-1-yl]-2-methylbenzonitrile is sourced from PubChem (CID 88561229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).