(4-chlorophenyl)methyl N-(3-fluorophenyl)carbamodithioate

C14H11ClFNS2 — CID 3337419

IUPAC(4-chlorophenyl)methyl N-(3-fluorophenyl)carbamodithioate
SMILESFc1cccc(NC(=S)SCc2ccc(Cl)cc2)c1
InChIInChI=1S/C14H11ClFNS2/c15-11-6-4-10(5-7-11)9-19-14(18)17-13-3-1-2-12(16)8-13/h1-8H,9H2,(H,17,18)
InChIKeyIRGFKHWNMIBMPL-UHFFFAOYSA-N
MW311.83 g/mol
LogP5.11
Rot. Bonds3

About (4-chlorophenyl)methyl N-(3-fluorophenyl)carbamodithioate

(4-chlorophenyl)methyl N-(3-fluorophenyl)carbamodithioate (PubChem CID 3337419) has the molecular formula C14H11ClFNS2 and a molecular weight of 311.83 g/mol. Its IUPAC name is (4-chlorophenyl)methyl N-(3-fluorophenyl)carbamodithioate.

Molecular Properties

Compound Name(4-chlorophenyl)methyl N-(3-fluorophenyl)carbamodithioate
PubChem CID3337419
Molecular FormulaC14H11ClFNS2
Molecular Weight311.83 g/mol
Exact Mass311.00
IUPAC Name(4-chlorophenyl)methyl N-(3-fluorophenyl)carbamodithioate
SMILESFc1cccc(NC(=S)SCc2ccc(Cl)cc2)c1
InChIInChI=1S/C14H11ClFNS2/c15-11-6-4-10(5-7-11)9-19-14(18)17-13-3-1-2-12(16)8-13/h1-8H,9H2,(H,17,18)
InChIKeyIRGFKHWNMIBMPL-UHFFFAOYSA-N
XLogP5.11
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500311.83
LogP ≤ 55.11
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 (4-chlorophenyl)methyl N-(3-fluorophenyl)carbamodithioate?
The IUPAC name of (4-chlorophenyl)methyl N-(3-fluorophenyl)carbamodithioate (CID 3337419) is (4-chlorophenyl)methyl N-(3-fluorophenyl)carbamodithioate.
What is the SMILES notation for (4-chlorophenyl)methyl N-(3-fluorophenyl)carbamodithioate?
The canonical SMILES for (4-chlorophenyl)methyl N-(3-fluorophenyl)carbamodithioate is Fc1cccc(NC(=S)SCc2ccc(Cl)cc2)c1.
What is the InChIKey of (4-chlorophenyl)methyl N-(3-fluorophenyl)carbamodithioate?
The InChIKey is IRGFKHWNMIBMPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClFNS2/c15-11-6-4-10(5-7-11)9-19-14(18)17-13-3-1-2-12(16)8-13/h1-8H,9H2,(H,17,18).
What are the key properties of (4-chlorophenyl)methyl N-(3-fluorophenyl)carbamodithioate?
(4-chlorophenyl)methyl N-(3-fluorophenyl)carbamodithioate has a molecular weight of 311.83 g/mol, XLogP of 5.11, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)methyl N-(3-fluorophenyl)carbamodithioate is sourced from PubChem (CID 3337419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).