(3,4-difluorophenyl)carbamodithioic acid

C7H5F2NS2 — CID 10465544

IUPAC(3,4-difluorophenyl)carbamodithioic acid
SMILESFc1ccc(NC(=S)S)cc1F
InChIInChI=1S/C7H5F2NS2/c8-5-2-1-4(3-6(5)9)10-7(11)12/h1-3H,(H2,10,11,12)
InChIKeyHKNLVFSTBHIASG-UHFFFAOYSA-N
MW205.25 g/mol
LogP2.59
Rot. Bonds1

About (3,4-difluorophenyl)carbamodithioic acid

(3,4-difluorophenyl)carbamodithioic acid (PubChem CID 10465544) has the molecular formula C7H5F2NS2 and a molecular weight of 205.25 g/mol. Its IUPAC name is (3,4-difluorophenyl)carbamodithioic acid.

Molecular Properties

Compound Name(3,4-difluorophenyl)carbamodithioic acid
PubChem CID10465544
Molecular FormulaC7H5F2NS2
Molecular Weight205.25 g/mol
Exact Mass204.98
IUPAC Name(3,4-difluorophenyl)carbamodithioic acid
SMILESFc1ccc(NC(=S)S)cc1F
InChIInChI=1S/C7H5F2NS2/c8-5-2-1-4(3-6(5)9)10-7(11)12/h1-3H,(H2,10,11,12)
InChIKeyHKNLVFSTBHIASG-UHFFFAOYSA-N
XLogP2.59
TPSA12.03 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.25
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (3,4-difluorophenyl)carbamodithioic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3,4-difluorophenyl)carbamodithioic acid?
The IUPAC name of (3,4-difluorophenyl)carbamodithioic acid (CID 10465544) is (3,4-difluorophenyl)carbamodithioic acid.
What is the SMILES notation for (3,4-difluorophenyl)carbamodithioic acid?
The canonical SMILES for (3,4-difluorophenyl)carbamodithioic acid is Fc1ccc(NC(=S)S)cc1F.
What is the InChIKey of (3,4-difluorophenyl)carbamodithioic acid?
The InChIKey is HKNLVFSTBHIASG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5F2NS2/c8-5-2-1-4(3-6(5)9)10-7(11)12/h1-3H,(H2,10,11,12).
What are the key properties of (3,4-difluorophenyl)carbamodithioic acid?
(3,4-difluorophenyl)carbamodithioic acid has a molecular weight of 205.25 g/mol, XLogP of 2.59, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-difluorophenyl)carbamodithioic acid is sourced from PubChem (CID 10465544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).