(4-chlorophenyl)methyl N-(2,4-difluorophenyl)carbamodithioate

C14H10ClF2NS2 — CID 3878425

IUPAC(4-chlorophenyl)methyl N-(2,4-difluorophenyl)carbamodithioate
SMILESFc1ccc(NC(=S)SCc2ccc(Cl)cc2)c(F)c1
InChIInChI=1S/C14H10ClF2NS2/c15-10-3-1-9(2-4-10)8-20-14(19)18-13-6-5-11(16)7-12(13)17/h1-7H,8H2,(H,18,19)
InChIKeyFCPMLRQSISMPEB-UHFFFAOYSA-N
MW329.82 g/mol
LogP5.25
Rot. Bonds3

About (4-chlorophenyl)methyl N-(2,4-difluorophenyl)carbamodithioate

(4-chlorophenyl)methyl N-(2,4-difluorophenyl)carbamodithioate (PubChem CID 3878425) has the molecular formula C14H10ClF2NS2 and a molecular weight of 329.82 g/mol. Its IUPAC name is (4-chlorophenyl)methyl N-(2,4-difluorophenyl)carbamodithioate.

Molecular Properties

Compound Name(4-chlorophenyl)methyl N-(2,4-difluorophenyl)carbamodithioate
PubChem CID3878425
Molecular FormulaC14H10ClF2NS2
Molecular Weight329.82 g/mol
Exact Mass328.99
IUPAC Name(4-chlorophenyl)methyl N-(2,4-difluorophenyl)carbamodithioate
SMILESFc1ccc(NC(=S)SCc2ccc(Cl)cc2)c(F)c1
InChIInChI=1S/C14H10ClF2NS2/c15-10-3-1-9(2-4-10)8-20-14(19)18-13-6-5-11(16)7-12(13)17/h1-7H,8H2,(H,18,19)
InChIKeyFCPMLRQSISMPEB-UHFFFAOYSA-N
XLogP5.25
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.82
LogP ≤ 55.25
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-(2,4-difluorophenyl)carbamodithioate?
The IUPAC name of (4-chlorophenyl)methyl N-(2,4-difluorophenyl)carbamodithioate (CID 3878425) is (4-chlorophenyl)methyl N-(2,4-difluorophenyl)carbamodithioate.
What is the SMILES notation for (4-chlorophenyl)methyl N-(2,4-difluorophenyl)carbamodithioate?
The canonical SMILES for (4-chlorophenyl)methyl N-(2,4-difluorophenyl)carbamodithioate is Fc1ccc(NC(=S)SCc2ccc(Cl)cc2)c(F)c1.
What is the InChIKey of (4-chlorophenyl)methyl N-(2,4-difluorophenyl)carbamodithioate?
The InChIKey is FCPMLRQSISMPEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClF2NS2/c15-10-3-1-9(2-4-10)8-20-14(19)18-13-6-5-11(16)7-12(13)17/h1-7H,8H2,(H,18,19).
What are the key properties of (4-chlorophenyl)methyl N-(2,4-difluorophenyl)carbamodithioate?
(4-chlorophenyl)methyl N-(2,4-difluorophenyl)carbamodithioate has a molecular weight of 329.82 g/mol, XLogP of 5.25, 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-(2,4-difluorophenyl)carbamodithioate is sourced from PubChem (CID 3878425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).