benzyl N-(3,4-difluorophenyl)carbamodithioate

C14H11F2NS2 — CID 3967574

IUPACbenzyl N-(3,4-difluorophenyl)carbamodithioate
SMILESFc1ccc(NC(=S)SCc2ccccc2)cc1F
InChIInChI=1S/C14H11F2NS2/c15-12-7-6-11(8-13(12)16)17-14(18)19-9-10-4-2-1-3-5-10/h1-8H,9H2,(H,17,18)
InChIKeyDOPIVRQOWCNLSJ-UHFFFAOYSA-N
MW295.38 g/mol
LogP4.59
Rot. Bonds3

About benzyl N-(3,4-difluorophenyl)carbamodithioate

benzyl N-(3,4-difluorophenyl)carbamodithioate (PubChem CID 3967574) has the molecular formula C14H11F2NS2 and a molecular weight of 295.38 g/mol. Its IUPAC name is benzyl N-(3,4-difluorophenyl)carbamodithioate.

Molecular Properties

Compound Namebenzyl N-(3,4-difluorophenyl)carbamodithioate
PubChem CID3967574
Molecular FormulaC14H11F2NS2
Molecular Weight295.38 g/mol
Exact Mass295.03
IUPAC Namebenzyl N-(3,4-difluorophenyl)carbamodithioate
SMILESFc1ccc(NC(=S)SCc2ccccc2)cc1F
InChIInChI=1S/C14H11F2NS2/c15-12-7-6-11(8-13(12)16)17-14(18)19-9-10-4-2-1-3-5-10/h1-8H,9H2,(H,17,18)
InChIKeyDOPIVRQOWCNLSJ-UHFFFAOYSA-N
XLogP4.59
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 54.59
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-(3,4-difluorophenyl)carbamodithioate?
The IUPAC name of benzyl N-(3,4-difluorophenyl)carbamodithioate (CID 3967574) is benzyl N-(3,4-difluorophenyl)carbamodithioate.
What is the SMILES notation for benzyl N-(3,4-difluorophenyl)carbamodithioate?
The canonical SMILES for benzyl N-(3,4-difluorophenyl)carbamodithioate is Fc1ccc(NC(=S)SCc2ccccc2)cc1F.
What is the InChIKey of benzyl N-(3,4-difluorophenyl)carbamodithioate?
The InChIKey is DOPIVRQOWCNLSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F2NS2/c15-12-7-6-11(8-13(12)16)17-14(18)19-9-10-4-2-1-3-5-10/h1-8H,9H2,(H,17,18).
What are the key properties of benzyl N-(3,4-difluorophenyl)carbamodithioate?
benzyl N-(3,4-difluorophenyl)carbamodithioate has a molecular weight of 295.38 g/mol, XLogP of 4.59, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-(3,4-difluorophenyl)carbamodithioate is sourced from PubChem (CID 3967574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).