(4-fluorophenyl)carbamodithioic acid

C7H6FNS2 — CID 4011711

IUPAC(4-fluorophenyl)carbamodithioic acid
SMILESFc1ccc(NC(=S)S)cc1
InChIInChI=1S/C7H6FNS2/c8-5-1-3-6(4-2-5)9-7(10)11/h1-4H,(H2,9,10,11)
InChIKeyNESJBMWMWJLKGI-UHFFFAOYSA-N
MW187.26 g/mol
LogP2.45
Rot. Bonds1

About (4-fluorophenyl)carbamodithioic acid

(4-fluorophenyl)carbamodithioic acid (PubChem CID 4011711) has the molecular formula C7H6FNS2 and a molecular weight of 187.26 g/mol. Its IUPAC name is (4-fluorophenyl)carbamodithioic acid.

Molecular Properties

Compound Name(4-fluorophenyl)carbamodithioic acid
PubChem CID4011711
Molecular FormulaC7H6FNS2
Molecular Weight187.26 g/mol
Exact Mass186.99
IUPAC Name(4-fluorophenyl)carbamodithioic acid
SMILESFc1ccc(NC(=S)S)cc1
InChIInChI=1S/C7H6FNS2/c8-5-1-3-6(4-2-5)9-7(10)11/h1-4H,(H2,9,10,11)
InChIKeyNESJBMWMWJLKGI-UHFFFAOYSA-N
XLogP2.45
TPSA12.03 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.26
LogP ≤ 52.45
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'}

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Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl)carbamodithioic acid?
The IUPAC name of (4-fluorophenyl)carbamodithioic acid (CID 4011711) is (4-fluorophenyl)carbamodithioic acid.
What is the SMILES notation for (4-fluorophenyl)carbamodithioic acid?
The canonical SMILES for (4-fluorophenyl)carbamodithioic acid is Fc1ccc(NC(=S)S)cc1.
What is the InChIKey of (4-fluorophenyl)carbamodithioic acid?
The InChIKey is NESJBMWMWJLKGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6FNS2/c8-5-1-3-6(4-2-5)9-7(10)11/h1-4H,(H2,9,10,11).
What are the key properties of (4-fluorophenyl)carbamodithioic acid?
(4-fluorophenyl)carbamodithioic acid has a molecular weight of 187.26 g/mol, XLogP of 2.45, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl)carbamodithioic acid is sourced from PubChem (CID 4011711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).