1-methyl-4-prop-1-ynylperoxy-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-2-one

C10H9F3N4O3S — CID 88821785

IUPAC1-methyl-4-prop-1-ynylperoxy-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-2-one
SMILESCC#COOC1CN(C)C(=O)N1c1nnc(C(F)(F)F)s1
InChIInChI=1S/C10H9F3N4O3S/c1-3-4-19-20-6-5-16(2)9(18)17(6)8-15-14-7(21-8)10(11,12)13/h6H,5H2,1-2H3
InChIKeyICLSNETWXFCUCQ-UHFFFAOYSA-N
MW322.27 g/mol
LogP1.68
Rot. Bonds3

About 1-methyl-4-prop-1-ynylperoxy-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-2-one

1-methyl-4-prop-1-ynylperoxy-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-2-one (PubChem CID 88821785) has the molecular formula C10H9F3N4O3S and a molecular weight of 322.27 g/mol. Its IUPAC name is 1-methyl-4-prop-1-ynylperoxy-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-2-one.

Molecular Properties

Compound Name1-methyl-4-prop-1-ynylperoxy-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-2-one
PubChem CID88821785
Molecular FormulaC10H9F3N4O3S
Molecular Weight322.27 g/mol
Exact Mass322.03
IUPAC Name1-methyl-4-prop-1-ynylperoxy-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-2-one
SMILESCC#COOC1CN(C)C(=O)N1c1nnc(C(F)(F)F)s1
InChIInChI=1S/C10H9F3N4O3S/c1-3-4-19-20-6-5-16(2)9(18)17(6)8-15-14-7(21-8)10(11,12)13/h6H,5H2,1-2H3
InChIKeyICLSNETWXFCUCQ-UHFFFAOYSA-N
XLogP1.68
TPSA67.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.27
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-prop-1-ynylperoxy-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-2-one?
The IUPAC name of 1-methyl-4-prop-1-ynylperoxy-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-2-one (CID 88821785) is 1-methyl-4-prop-1-ynylperoxy-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-2-one.
What is the SMILES notation for 1-methyl-4-prop-1-ynylperoxy-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-2-one?
The canonical SMILES for 1-methyl-4-prop-1-ynylperoxy-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-2-one is CC#COOC1CN(C)C(=O)N1c1nnc(C(F)(F)F)s1.
What is the InChIKey of 1-methyl-4-prop-1-ynylperoxy-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-2-one?
The InChIKey is ICLSNETWXFCUCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F3N4O3S/c1-3-4-19-20-6-5-16(2)9(18)17(6)8-15-14-7(21-8)10(11,12)13/h6H,5H2,1-2H3.
What are the key properties of 1-methyl-4-prop-1-ynylperoxy-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-2-one?
1-methyl-4-prop-1-ynylperoxy-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-2-one has a molecular weight of 322.27 g/mol, XLogP of 1.68, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-prop-1-ynylperoxy-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-2-one is sourced from PubChem (CID 88821785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).