3,4,4-trifluorobut-3-enyl N-(benzhydrylideneamino)carbamodithioate

C18H15F3N2S2 — CID 15346240

IUPAC3,4,4-trifluorobut-3-enyl N-(benzhydrylideneamino)carbamodithioate
SMILESFC(F)=C(F)CCSC(=S)NN=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C18H15F3N2S2/c19-15(17(20)21)11-12-25-18(24)23-22-16(13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-10H,11-12H2,(H,23,24)
InChIKeyKFIDNHDUDQKQJX-UHFFFAOYSA-N
MW380.46 g/mol
LogP5.51
Rot. Bonds6

About 3,4,4-trifluorobut-3-enyl N-(benzhydrylideneamino)carbamodithioate

3,4,4-trifluorobut-3-enyl N-(benzhydrylideneamino)carbamodithioate (PubChem CID 15346240) has the molecular formula C18H15F3N2S2 and a molecular weight of 380.46 g/mol. Its IUPAC name is 3,4,4-trifluorobut-3-enyl N-(benzhydrylideneamino)carbamodithioate.

Molecular Properties

Compound Name3,4,4-trifluorobut-3-enyl N-(benzhydrylideneamino)carbamodithioate
PubChem CID15346240
Molecular FormulaC18H15F3N2S2
Molecular Weight380.46 g/mol
Exact Mass380.06
IUPAC Name3,4,4-trifluorobut-3-enyl N-(benzhydrylideneamino)carbamodithioate
SMILESFC(F)=C(F)CCSC(=S)NN=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C18H15F3N2S2/c19-15(17(20)21)11-12-25-18(24)23-22-16(13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-10H,11-12H2,(H,23,24)
InChIKeyKFIDNHDUDQKQJX-UHFFFAOYSA-N
XLogP5.51
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.46
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,4,4-trifluorobut-3-enyl N-(benzhydrylideneamino)carbamodithioate?
The IUPAC name of 3,4,4-trifluorobut-3-enyl N-(benzhydrylideneamino)carbamodithioate (CID 15346240) is 3,4,4-trifluorobut-3-enyl N-(benzhydrylideneamino)carbamodithioate.
What is the SMILES notation for 3,4,4-trifluorobut-3-enyl N-(benzhydrylideneamino)carbamodithioate?
The canonical SMILES for 3,4,4-trifluorobut-3-enyl N-(benzhydrylideneamino)carbamodithioate is FC(F)=C(F)CCSC(=S)NN=C(c1ccccc1)c1ccccc1.
What is the InChIKey of 3,4,4-trifluorobut-3-enyl N-(benzhydrylideneamino)carbamodithioate?
The InChIKey is KFIDNHDUDQKQJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F3N2S2/c19-15(17(20)21)11-12-25-18(24)23-22-16(13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-10H,11-12H2,(H,23,24).
What are the key properties of 3,4,4-trifluorobut-3-enyl N-(benzhydrylideneamino)carbamodithioate?
3,4,4-trifluorobut-3-enyl N-(benzhydrylideneamino)carbamodithioate has a molecular weight of 380.46 g/mol, XLogP of 5.51, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,4-trifluorobut-3-enyl N-(benzhydrylideneamino)carbamodithioate is sourced from PubChem (CID 15346240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).