benzyl N-(4-fluorophenyl)carbamodithioate

C14H12FNS2 — CID 5235968

IUPACbenzyl N-(4-fluorophenyl)carbamodithioate
SMILESFc1ccc(NC(=S)SCc2ccccc2)cc1
InChIInChI=1S/C14H12FNS2/c15-12-6-8-13(9-7-12)16-14(17)18-10-11-4-2-1-3-5-11/h1-9H,10H2,(H,16,17)
InChIKeyOVXIYBBGGNHHLK-UHFFFAOYSA-N
MW277.39 g/mol
LogP4.46
Rot. Bonds3

About benzyl N-(4-fluorophenyl)carbamodithioate

benzyl N-(4-fluorophenyl)carbamodithioate (PubChem CID 5235968) has the molecular formula C14H12FNS2 and a molecular weight of 277.39 g/mol. Its IUPAC name is benzyl N-(4-fluorophenyl)carbamodithioate.

Molecular Properties

Compound Namebenzyl N-(4-fluorophenyl)carbamodithioate
PubChem CID5235968
Molecular FormulaC14H12FNS2
Molecular Weight277.39 g/mol
Exact Mass277.04
IUPAC Namebenzyl N-(4-fluorophenyl)carbamodithioate
SMILESFc1ccc(NC(=S)SCc2ccccc2)cc1
InChIInChI=1S/C14H12FNS2/c15-12-6-8-13(9-7-12)16-14(17)18-10-11-4-2-1-3-5-11/h1-9H,10H2,(H,16,17)
InChIKeyOVXIYBBGGNHHLK-UHFFFAOYSA-N
XLogP4.46
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.39
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl N-(4-fluorophenyl)carbamodithioate?
The IUPAC name of benzyl N-(4-fluorophenyl)carbamodithioate (CID 5235968) is benzyl N-(4-fluorophenyl)carbamodithioate.
What is the SMILES notation for benzyl N-(4-fluorophenyl)carbamodithioate?
The canonical SMILES for benzyl N-(4-fluorophenyl)carbamodithioate is Fc1ccc(NC(=S)SCc2ccccc2)cc1.
What is the InChIKey of benzyl N-(4-fluorophenyl)carbamodithioate?
The InChIKey is OVXIYBBGGNHHLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12FNS2/c15-12-6-8-13(9-7-12)16-14(17)18-10-11-4-2-1-3-5-11/h1-9H,10H2,(H,16,17).
What are the key properties of benzyl N-(4-fluorophenyl)carbamodithioate?
benzyl N-(4-fluorophenyl)carbamodithioate has a molecular weight of 277.39 g/mol, XLogP of 4.46, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-(4-fluorophenyl)carbamodithioate is sourced from PubChem (CID 5235968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).