(3-fluorophenyl)methyl N-(3,4-difluorophenyl)carbamodithioate

C14H10F3NS2 — CID 3540555

IUPAC(3-fluorophenyl)methyl N-(3,4-difluorophenyl)carbamodithioate
SMILESFc1cccc(CSC(=S)Nc2ccc(F)c(F)c2)c1
InChIInChI=1S/C14H10F3NS2/c15-10-3-1-2-9(6-10)8-20-14(19)18-11-4-5-12(16)13(17)7-11/h1-7H,8H2,(H,18,19)
InChIKeyBFVRPOZJALVXOJ-UHFFFAOYSA-N
MW313.37 g/mol
LogP4.73
Rot. Bonds3

About (3-fluorophenyl)methyl N-(3,4-difluorophenyl)carbamodithioate

(3-fluorophenyl)methyl N-(3,4-difluorophenyl)carbamodithioate (PubChem CID 3540555) has the molecular formula C14H10F3NS2 and a molecular weight of 313.37 g/mol. Its IUPAC name is (3-fluorophenyl)methyl N-(3,4-difluorophenyl)carbamodithioate.

Molecular Properties

Compound Name(3-fluorophenyl)methyl N-(3,4-difluorophenyl)carbamodithioate
PubChem CID3540555
Molecular FormulaC14H10F3NS2
Molecular Weight313.37 g/mol
Exact Mass313.02
IUPAC Name(3-fluorophenyl)methyl N-(3,4-difluorophenyl)carbamodithioate
SMILESFc1cccc(CSC(=S)Nc2ccc(F)c(F)c2)c1
InChIInChI=1S/C14H10F3NS2/c15-10-3-1-2-9(6-10)8-20-14(19)18-11-4-5-12(16)13(17)7-11/h1-7H,8H2,(H,18,19)
InChIKeyBFVRPOZJALVXOJ-UHFFFAOYSA-N
XLogP4.73
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.37
LogP ≤ 54.73
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 (3-fluorophenyl)methyl N-(3,4-difluorophenyl)carbamodithioate?
The IUPAC name of (3-fluorophenyl)methyl N-(3,4-difluorophenyl)carbamodithioate (CID 3540555) is (3-fluorophenyl)methyl N-(3,4-difluorophenyl)carbamodithioate.
What is the SMILES notation for (3-fluorophenyl)methyl N-(3,4-difluorophenyl)carbamodithioate?
The canonical SMILES for (3-fluorophenyl)methyl N-(3,4-difluorophenyl)carbamodithioate is Fc1cccc(CSC(=S)Nc2ccc(F)c(F)c2)c1.
What is the InChIKey of (3-fluorophenyl)methyl N-(3,4-difluorophenyl)carbamodithioate?
The InChIKey is BFVRPOZJALVXOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F3NS2/c15-10-3-1-2-9(6-10)8-20-14(19)18-11-4-5-12(16)13(17)7-11/h1-7H,8H2,(H,18,19).
What are the key properties of (3-fluorophenyl)methyl N-(3,4-difluorophenyl)carbamodithioate?
(3-fluorophenyl)methyl N-(3,4-difluorophenyl)carbamodithioate has a molecular weight of 313.37 g/mol, XLogP of 4.73, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluorophenyl)methyl N-(3,4-difluorophenyl)carbamodithioate is sourced from PubChem (CID 3540555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).