7-ethyl-3-(fluoromethyl)-6-(2,2,2-trifluoroethyl)-1H-1,3-diazepine-2-thione

C10H12F4N2S — CID 143790172

IUPAC7-ethyl-3-(fluoromethyl)-6-(2,2,2-trifluoroethyl)-1H-1,3-diazepine-2-thione
SMILESCCC1=C(CC(F)(F)F)C=CN(CF)C(=S)N1
InChIInChI=1S/C10H12F4N2S/c1-2-8-7(5-10(12,13)14)3-4-16(6-11)9(17)15-8/h3-4H,2,5-6H2,1H3,(H,15,17)
InChIKeyIHTZHNZYAZZQGT-UHFFFAOYSA-N
MW268.28 g/mol
LogP3.23
Rot. Bonds3

About 7-ethyl-3-(fluoromethyl)-6-(2,2,2-trifluoroethyl)-1H-1,3-diazepine-2-thione

7-ethyl-3-(fluoromethyl)-6-(2,2,2-trifluoroethyl)-1H-1,3-diazepine-2-thione (PubChem CID 143790172) has the molecular formula C10H12F4N2S and a molecular weight of 268.28 g/mol. Its IUPAC name is 7-ethyl-3-(fluoromethyl)-6-(2,2,2-trifluoroethyl)-1H-1,3-diazepine-2-thione.

Molecular Properties

Compound Name7-ethyl-3-(fluoromethyl)-6-(2,2,2-trifluoroethyl)-1H-1,3-diazepine-2-thione
PubChem CID143790172
Molecular FormulaC10H12F4N2S
Molecular Weight268.28 g/mol
Exact Mass268.07
IUPAC Name7-ethyl-3-(fluoromethyl)-6-(2,2,2-trifluoroethyl)-1H-1,3-diazepine-2-thione
SMILESCCC1=C(CC(F)(F)F)C=CN(CF)C(=S)N1
InChIInChI=1S/C10H12F4N2S/c1-2-8-7(5-10(12,13)14)3-4-16(6-11)9(17)15-8/h3-4H,2,5-6H2,1H3,(H,15,17)
InChIKeyIHTZHNZYAZZQGT-UHFFFAOYSA-N
XLogP3.23
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.28
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-[(3E,5E)-4,6-difluoro-5-methylocta-3,5,7-trienyl]-1H-imidazole-2-thione
CID 154518722

Frequently Asked Questions

What is the IUPAC name of 7-ethyl-3-(fluoromethyl)-6-(2,2,2-trifluoroethyl)-1H-1,3-diazepine-2-thione?
The IUPAC name of 7-ethyl-3-(fluoromethyl)-6-(2,2,2-trifluoroethyl)-1H-1,3-diazepine-2-thione (CID 143790172) is 7-ethyl-3-(fluoromethyl)-6-(2,2,2-trifluoroethyl)-1H-1,3-diazepine-2-thione.
What is the SMILES notation for 7-ethyl-3-(fluoromethyl)-6-(2,2,2-trifluoroethyl)-1H-1,3-diazepine-2-thione?
The canonical SMILES for 7-ethyl-3-(fluoromethyl)-6-(2,2,2-trifluoroethyl)-1H-1,3-diazepine-2-thione is CCC1=C(CC(F)(F)F)C=CN(CF)C(=S)N1.
What is the InChIKey of 7-ethyl-3-(fluoromethyl)-6-(2,2,2-trifluoroethyl)-1H-1,3-diazepine-2-thione?
The InChIKey is IHTZHNZYAZZQGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F4N2S/c1-2-8-7(5-10(12,13)14)3-4-16(6-11)9(17)15-8/h3-4H,2,5-6H2,1H3,(H,15,17).
What are the key properties of 7-ethyl-3-(fluoromethyl)-6-(2,2,2-trifluoroethyl)-1H-1,3-diazepine-2-thione?
7-ethyl-3-(fluoromethyl)-6-(2,2,2-trifluoroethyl)-1H-1,3-diazepine-2-thione has a molecular weight of 268.28 g/mol, XLogP of 3.23, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethyl-3-(fluoromethyl)-6-(2,2,2-trifluoroethyl)-1H-1,3-diazepine-2-thione is sourced from PubChem (CID 143790172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).