3-[[4-(difluoromethoxy)phenyl]methyl]-7-thia-1,3-diazaspiro[4.4]nonane-2,4-dione

C14H14F2N2O3S — CID 60558782

IUPAC3-[[4-(difluoromethoxy)phenyl]methyl]-7-thia-1,3-diazaspiro[4.4]nonane-2,4-dione
SMILESO=C1NC2(CCSC2)C(=O)N1Cc1ccc(OC(F)F)cc1
InChIInChI=1S/C14H14F2N2O3S/c15-12(16)21-10-3-1-9(2-4-10)7-18-11(19)14(17-13(18)20)5-6-22-8-14/h1-4,12H,5-8H2,(H,17,20)
InChIKeyTXECEZOUMKCGAG-UHFFFAOYSA-N
MW328.34 g/mol
LogP2.22
Rot. Bonds4

About 3-[[4-(difluoromethoxy)phenyl]methyl]-7-thia-1,3-diazaspiro[4.4]nonane-2,4-dione

3-[[4-(difluoromethoxy)phenyl]methyl]-7-thia-1,3-diazaspiro[4.4]nonane-2,4-dione (PubChem CID 60558782) has the molecular formula C14H14F2N2O3S and a molecular weight of 328.34 g/mol. Its IUPAC name is 3-[[4-(difluoromethoxy)phenyl]methyl]-7-thia-1,3-diazaspiro[4.4]nonane-2,4-dione.

Molecular Properties

Compound Name3-[[4-(difluoromethoxy)phenyl]methyl]-7-thia-1,3-diazaspiro[4.4]nonane-2,4-dione
PubChem CID60558782
Molecular FormulaC14H14F2N2O3S
Molecular Weight328.34 g/mol
Exact Mass328.07
IUPAC Name3-[[4-(difluoromethoxy)phenyl]methyl]-7-thia-1,3-diazaspiro[4.4]nonane-2,4-dione
SMILESO=C1NC2(CCSC2)C(=O)N1Cc1ccc(OC(F)F)cc1
InChIInChI=1S/C14H14F2N2O3S/c15-12(16)21-10-3-1-9(2-4-10)7-18-11(19)14(17-13(18)20)5-6-22-8-14/h1-4,12H,5-8H2,(H,17,20)
InChIKeyTXECEZOUMKCGAG-UHFFFAOYSA-N
XLogP2.22
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.34
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(5R)-3-[(4-methylsulfanylphenyl)methyl]-7-thia-1,3-diazaspiro[4.4]nonane-2,4-dione
CID 31276425
(5S)-3-[(2-chlorophenyl)methyl]-7-thia-1,3-diazaspiro[4.4]nonane-2,4-dione
CID 30479318
3-[(4-bromophenyl)methyl]-5-[4-(difluoromethoxy)phenyl]-5-methylimidazolidine-2,4-dione
CID 17404717
(5S)-5-[4-(difluoromethoxy)phenyl]-5-methyl-3-[(4-propan-2-ylphenyl)methyl]imidazolidine-2,4-dione
CID 7181454
3-[2-(4-methylphenoxy)ethyl]-7-thia-1,3-diazaspiro[4.4]nonane-2,4-dione
CID 42979131
methyl 5-[[(5R)-2,4-dioxo-7-thia-1,3-diazaspiro[4.4]nonan-3-yl]methyl]furan-2-carboxylate
CID 30512391
methyl 5-[[(5S)-2,4-dioxo-7-thia-1,3-diazaspiro[4.4]nonan-3-yl]methyl]furan-2-carboxylate
CID 30512388
3-[(4-methoxyphenyl)methyl]-1,3-diazaspiro[4.5]decane-2,4-dione
CID 130201562
(5R)-3-(1,3-benzodioxol-5-ylmethyl)-5-[4-(difluoromethoxy)phenyl]-5-methylimidazolidine-2,4-dione
CID 7264902
(5S)-3-(2-phenoxyethyl)-7-thia-1,3-diazaspiro[4.4]nonane-2,4-dione
CID 30668854
(5R)-3-(2-methoxyethyl)-7-thia-1,3-diazaspiro[4.4]nonane-2,4-dione
CID 35422277
N-[[4-(difluoromethoxy)phenyl]methyl]-2-(2,4-dioxo-1,3-diazaspiro[4.7]dodecan-3-yl)-N-methylacetamide
CID 47093751

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(difluoromethoxy)phenyl]methyl]-7-thia-1,3-diazaspiro[4.4]nonane-2,4-dione?
The IUPAC name of 3-[[4-(difluoromethoxy)phenyl]methyl]-7-thia-1,3-diazaspiro[4.4]nonane-2,4-dione (CID 60558782) is 3-[[4-(difluoromethoxy)phenyl]methyl]-7-thia-1,3-diazaspiro[4.4]nonane-2,4-dione.
What is the SMILES notation for 3-[[4-(difluoromethoxy)phenyl]methyl]-7-thia-1,3-diazaspiro[4.4]nonane-2,4-dione?
The canonical SMILES for 3-[[4-(difluoromethoxy)phenyl]methyl]-7-thia-1,3-diazaspiro[4.4]nonane-2,4-dione is O=C1NC2(CCSC2)C(=O)N1Cc1ccc(OC(F)F)cc1.
What is the InChIKey of 3-[[4-(difluoromethoxy)phenyl]methyl]-7-thia-1,3-diazaspiro[4.4]nonane-2,4-dione?
The InChIKey is TXECEZOUMKCGAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F2N2O3S/c15-12(16)21-10-3-1-9(2-4-10)7-18-11(19)14(17-13(18)20)5-6-22-8-14/h1-4,12H,5-8H2,(H,17,20).
What are the key properties of 3-[[4-(difluoromethoxy)phenyl]methyl]-7-thia-1,3-diazaspiro[4.4]nonane-2,4-dione?
3-[[4-(difluoromethoxy)phenyl]methyl]-7-thia-1,3-diazaspiro[4.4]nonane-2,4-dione has a molecular weight of 328.34 g/mol, XLogP of 2.22, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(difluoromethoxy)phenyl]methyl]-7-thia-1,3-diazaspiro[4.4]nonane-2,4-dione is sourced from PubChem (CID 60558782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).