3-[[1-[4-(difluoromethoxy)phenyl]tetrazol-5-yl]methyl]-5-methyl-5-thiophen-2-ylimidazolidine-2,4-dione

C17H14F2N6O3S — CID 55988541

IUPAC3-[[1-[4-(difluoromethoxy)phenyl]tetrazol-5-yl]methyl]-5-methyl-5-thiophen-2-ylimidazolidine-2,4-dione
SMILESCC1(c2cccs2)NC(=O)N(Cc2nnnn2-c2ccc(OC(F)F)cc2)C1=O
InChIInChI=1S/C17H14F2N6O3S/c1-17(12-3-2-8-29-12)14(26)24(16(27)20-17)9-13-21-22-23-25(13)10-4-6-11(7-5-10)28-15(18)19/h2-8,15H,9H2,1H3,(H,20,27)
InChIKeyXHGCGNXCTVUIKP-UHFFFAOYSA-N
MW420.40 g/mol
LogP2.29
Rot. Bonds6

About 3-[[1-[4-(difluoromethoxy)phenyl]tetrazol-5-yl]methyl]-5-methyl-5-thiophen-2-ylimidazolidine-2,4-dione

3-[[1-[4-(difluoromethoxy)phenyl]tetrazol-5-yl]methyl]-5-methyl-5-thiophen-2-ylimidazolidine-2,4-dione (PubChem CID 55988541) has the molecular formula C17H14F2N6O3S and a molecular weight of 420.40 g/mol. Its IUPAC name is 3-[[1-[4-(difluoromethoxy)phenyl]tetrazol-5-yl]methyl]-5-methyl-5-thiophen-2-ylimidazolidine-2,4-dione.

Molecular Properties

Compound Name3-[[1-[4-(difluoromethoxy)phenyl]tetrazol-5-yl]methyl]-5-methyl-5-thiophen-2-ylimidazolidine-2,4-dione
PubChem CID55988541
Molecular FormulaC17H14F2N6O3S
Molecular Weight420.40 g/mol
Exact Mass420.08
IUPAC Name3-[[1-[4-(difluoromethoxy)phenyl]tetrazol-5-yl]methyl]-5-methyl-5-thiophen-2-ylimidazolidine-2,4-dione
SMILESCC1(c2cccs2)NC(=O)N(Cc2nnnn2-c2ccc(OC(F)F)cc2)C1=O
InChIInChI=1S/C17H14F2N6O3S/c1-17(12-3-2-8-29-12)14(26)24(16(27)20-17)9-13-21-22-23-25(13)10-4-6-11(7-5-10)28-15(18)19/h2-8,15H,9H2,1H3,(H,20,27)
InChIKeyXHGCGNXCTVUIKP-UHFFFAOYSA-N
XLogP2.29
TPSA102.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.40
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-[4-(difluoromethoxy)phenyl]tetrazol-5-yl]methyl]-5-methyl-5-thiophen-2-ylimidazolidine-2,4-dione?
The IUPAC name of 3-[[1-[4-(difluoromethoxy)phenyl]tetrazol-5-yl]methyl]-5-methyl-5-thiophen-2-ylimidazolidine-2,4-dione (CID 55988541) is 3-[[1-[4-(difluoromethoxy)phenyl]tetrazol-5-yl]methyl]-5-methyl-5-thiophen-2-ylimidazolidine-2,4-dione.
What is the SMILES notation for 3-[[1-[4-(difluoromethoxy)phenyl]tetrazol-5-yl]methyl]-5-methyl-5-thiophen-2-ylimidazolidine-2,4-dione?
The canonical SMILES for 3-[[1-[4-(difluoromethoxy)phenyl]tetrazol-5-yl]methyl]-5-methyl-5-thiophen-2-ylimidazolidine-2,4-dione is CC1(c2cccs2)NC(=O)N(Cc2nnnn2-c2ccc(OC(F)F)cc2)C1=O.
What is the InChIKey of 3-[[1-[4-(difluoromethoxy)phenyl]tetrazol-5-yl]methyl]-5-methyl-5-thiophen-2-ylimidazolidine-2,4-dione?
The InChIKey is XHGCGNXCTVUIKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F2N6O3S/c1-17(12-3-2-8-29-12)14(26)24(16(27)20-17)9-13-21-22-23-25(13)10-4-6-11(7-5-10)28-15(18)19/h2-8,15H,9H2,1H3,(H,20,27).
What are the key properties of 3-[[1-[4-(difluoromethoxy)phenyl]tetrazol-5-yl]methyl]-5-methyl-5-thiophen-2-ylimidazolidine-2,4-dione?
3-[[1-[4-(difluoromethoxy)phenyl]tetrazol-5-yl]methyl]-5-methyl-5-thiophen-2-ylimidazolidine-2,4-dione has a molecular weight of 420.40 g/mol, XLogP of 2.29, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[4-(difluoromethoxy)phenyl]tetrazol-5-yl]methyl]-5-methyl-5-thiophen-2-ylimidazolidine-2,4-dione is sourced from PubChem (CID 55988541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).