5-[4-(difluoromethoxy)phenyl]-2-sulfanylideneimidazolidin-4-one

C10H8F2N2O2S — CID 82997067

IUPAC5-[4-(difluoromethoxy)phenyl]-2-sulfanylideneimidazolidin-4-one
SMILESO=C1NC(=S)NC1c1ccc(OC(F)F)cc1
InChIInChI=1S/C10H8F2N2O2S/c11-9(12)16-6-3-1-5(2-4-6)7-8(15)14-10(17)13-7/h1-4,7,9H,(H2,13,14,15,17)
InChIKeyDSMQAKSFAJJXEC-UHFFFAOYSA-N
MW258.25 g/mol
LogP1.33
Rot. Bonds3

About 5-[4-(difluoromethoxy)phenyl]-2-sulfanylideneimidazolidin-4-one

5-[4-(difluoromethoxy)phenyl]-2-sulfanylideneimidazolidin-4-one (PubChem CID 82997067) has the molecular formula C10H8F2N2O2S and a molecular weight of 258.25 g/mol. Its IUPAC name is 5-[4-(difluoromethoxy)phenyl]-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name5-[4-(difluoromethoxy)phenyl]-2-sulfanylideneimidazolidin-4-one
PubChem CID82997067
Molecular FormulaC10H8F2N2O2S
Molecular Weight258.25 g/mol
Exact Mass258.03
IUPAC Name5-[4-(difluoromethoxy)phenyl]-2-sulfanylideneimidazolidin-4-one
SMILESO=C1NC(=S)NC1c1ccc(OC(F)F)cc1
InChIInChI=1S/C10H8F2N2O2S/c11-9(12)16-6-3-1-5(2-4-6)7-8(15)14-10(17)13-7/h1-4,7,9H,(H2,13,14,15,17)
InChIKeyDSMQAKSFAJJXEC-UHFFFAOYSA-N
XLogP1.33
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.25
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4S)-4-[4-(difluoromethoxy)phenyl]-N-(4-fluorophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 7815899
[(4S)-4-[4-(difluoromethoxy)phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-morpholin-4-ylmethanone
CID 7799709
5-(4-fluoro-3-methylphenyl)-2-sulfanylideneimidazolidin-4-one
CID 82997208
(5R)-5-[4-(1,3-dihydroxypropan-2-yloxy)phenyl]imidazolidine-2,4-dione
CID 141182500
N-(3-chlorophenyl)-4-[4-(difluoromethoxy)phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 4033697
(4R)-4-[4-(difluoromethoxy)phenyl]-5,5-dimethyl-1,3-oxazinan-2-one
CID 171188209
2-sulfanylidene-5-thiophen-3-ylimidazolidin-4-one
CID 82997071
3-[4-(difluoromethoxy)phenyl]piperidine
CID 117326655
methyl 6-methyl-4-(4-propan-2-yloxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2885629
methyl (6R)-6-[4-(difluoromethoxy)phenyl]-3-ethyl-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 694291
5-(4-chlorobenzoyl)-4-[4-(difluoromethoxy)phenyl]-6-methyl-3,4-dihydro-1H-pyrimidin-2-one
CID 3928414
methyl (6S)-6-[4-(difluoromethoxy)phenyl]-4-methyl-3-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 2426954

Frequently Asked Questions

What is the IUPAC name of 5-[4-(difluoromethoxy)phenyl]-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of 5-[4-(difluoromethoxy)phenyl]-2-sulfanylideneimidazolidin-4-one (CID 82997067) is 5-[4-(difluoromethoxy)phenyl]-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for 5-[4-(difluoromethoxy)phenyl]-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for 5-[4-(difluoromethoxy)phenyl]-2-sulfanylideneimidazolidin-4-one is O=C1NC(=S)NC1c1ccc(OC(F)F)cc1.
What is the InChIKey of 5-[4-(difluoromethoxy)phenyl]-2-sulfanylideneimidazolidin-4-one?
The InChIKey is DSMQAKSFAJJXEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F2N2O2S/c11-9(12)16-6-3-1-5(2-4-6)7-8(15)14-10(17)13-7/h1-4,7,9H,(H2,13,14,15,17).
What are the key properties of 5-[4-(difluoromethoxy)phenyl]-2-sulfanylideneimidazolidin-4-one?
5-[4-(difluoromethoxy)phenyl]-2-sulfanylideneimidazolidin-4-one has a molecular weight of 258.25 g/mol, XLogP of 1.33, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(difluoromethoxy)phenyl]-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 82997067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).