4-[3-[6-(difluoromethoxy)-3-pyridinyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-methylbenzonitrile

C19H16F2N4O2S — CID 118227830

IUPAC4-[3-[6-(difluoromethoxy)-3-pyridinyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-methylbenzonitrile
SMILESCc1cc(N2C(=O)C(C)(C)N(c3ccc(OC(F)F)nc3)C2=S)ccc1C#N
InChIInChI=1S/C19H16F2N4O2S/c1-11-8-13(5-4-12(11)9-22)24-16(26)19(2,3)25(18(24)28)14-6-7-15(23-10-14)27-17(20)21/h4-8,10,17H,1-3H3
InChIKeyRXHKJVKQDOVLJK-UHFFFAOYSA-N
MW402.43 g/mol
LogP3.78
Rot. Bonds4

About 4-[3-[6-(difluoromethoxy)-3-pyridinyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-methylbenzonitrile

4-[3-[6-(difluoromethoxy)-3-pyridinyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-methylbenzonitrile (PubChem CID 118227830) has the molecular formula C19H16F2N4O2S and a molecular weight of 402.43 g/mol. Its IUPAC name is 4-[3-[6-(difluoromethoxy)-3-pyridinyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-methylbenzonitrile.

Molecular Properties

Compound Name4-[3-[6-(difluoromethoxy)-3-pyridinyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-methylbenzonitrile
PubChem CID118227830
Molecular FormulaC19H16F2N4O2S
Molecular Weight402.43 g/mol
Exact Mass402.10
IUPAC Name4-[3-[6-(difluoromethoxy)-3-pyridinyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-methylbenzonitrile
SMILESCc1cc(N2C(=O)C(C)(C)N(c3ccc(OC(F)F)nc3)C2=S)ccc1C#N
InChIInChI=1S/C19H16F2N4O2S/c1-11-8-13(5-4-12(11)9-22)24-16(26)19(2,3)25(18(24)28)14-6-7-15(23-10-14)27-17(20)21/h4-8,10,17H,1-3H3
InChIKeyRXHKJVKQDOVLJK-UHFFFAOYSA-N
XLogP3.78
TPSA69.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.43
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[3-[4-[(1-aminocyclopropyl)methoxy]-3-fluorophenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-methylbenzonitrile
CID 74220785
5-[3-(4-hydroxyphenyl)-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-3-methylpyridine-2-carbonitrile
CID 87377884
tert-butyl 4-[[5-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-pyridinyl]oxy]piperidine-1-carboxylate
CID 134164372
4-[4,4-dimethyl-3-(4-methylphenyl)-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile;ethane
CID 143332713
tert-butyl N-[2-chloro-5-[3-(4-cyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]carbamate
CID 58553104
4-[4,4-dimethyl-5-oxo-3-(7-oxo-5H-furo[3,4-b]pyridin-3-yl)-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 162667621
2-chloro-4-[4,4-dimethyl-5-oxo-3-[4-(4-propan-2-yloxyphenyl)phenyl]-2-sulfanylideneimidazolidin-1-yl]benzonitrile
CID 170669690
4-(4,4-dimethyl-5-oxo-3-phenyl-2-sulfanylideneimidazolidin-1-yl)-2-(trifluoromethyl)benzonitrile
CID 15952779
4-[3-(6-fluoro-1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-methylbenzonitrile
CID 163825366
4-[3-[4-[4-(1-iodoethoxy)phenyl]phenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 163929795
tert-butyl 2-[6-[3-(4-cyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-8-fluoroquinazolin-4-yl]oxyethyl carbonate
CID 158566358
4-[4,4-dimethyl-5-oxo-3-(2-piperidin-4-yloxypyrimidin-5-yl)-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 134164360

Frequently Asked Questions

What is the IUPAC name of 4-[3-[6-(difluoromethoxy)-3-pyridinyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-methylbenzonitrile?
The IUPAC name of 4-[3-[6-(difluoromethoxy)-3-pyridinyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-methylbenzonitrile (CID 118227830) is 4-[3-[6-(difluoromethoxy)-3-pyridinyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-methylbenzonitrile.
What is the SMILES notation for 4-[3-[6-(difluoromethoxy)-3-pyridinyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-methylbenzonitrile?
The canonical SMILES for 4-[3-[6-(difluoromethoxy)-3-pyridinyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-methylbenzonitrile is Cc1cc(N2C(=O)C(C)(C)N(c3ccc(OC(F)F)nc3)C2=S)ccc1C#N.
What is the InChIKey of 4-[3-[6-(difluoromethoxy)-3-pyridinyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-methylbenzonitrile?
The InChIKey is RXHKJVKQDOVLJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F2N4O2S/c1-11-8-13(5-4-12(11)9-22)24-16(26)19(2,3)25(18(24)28)14-6-7-15(23-10-14)27-17(20)21/h4-8,10,17H,1-3H3.
What are the key properties of 4-[3-[6-(difluoromethoxy)-3-pyridinyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-methylbenzonitrile?
4-[3-[6-(difluoromethoxy)-3-pyridinyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-methylbenzonitrile has a molecular weight of 402.43 g/mol, XLogP of 3.78, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[6-(difluoromethoxy)-3-pyridinyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-methylbenzonitrile is sourced from PubChem (CID 118227830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).