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

C14H10BrCl2NS2 — CID 3032736

IUPAC(4-chlorophenyl)methyl N-(4-bromo-3-chlorophenyl)carbamodithioate
SMILESS=C(Nc1ccc(Br)c(Cl)c1)SCc1ccc(Cl)cc1
InChIInChI=1S/C14H10BrCl2NS2/c15-12-6-5-11(7-13(12)17)18-14(19)20-8-9-1-3-10(16)4-2-9/h1-7H,8H2,(H,18,19)
InChIKeyYOQGKJAKQVYCLV-UHFFFAOYSA-N
MW407.19 g/mol
LogP6.39
Rot. Bonds3

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

(4-chlorophenyl)methyl N-(4-bromo-3-chlorophenyl)carbamodithioate (PubChem CID 3032736) has the molecular formula C14H10BrCl2NS2 and a molecular weight of 407.19 g/mol. Its IUPAC name is (4-chlorophenyl)methyl N-(4-bromo-3-chlorophenyl)carbamodithioate.

Molecular Properties

Compound Name(4-chlorophenyl)methyl N-(4-bromo-3-chlorophenyl)carbamodithioate
PubChem CID3032736
Molecular FormulaC14H10BrCl2NS2
Molecular Weight407.19 g/mol
Exact Mass404.88
IUPAC Name(4-chlorophenyl)methyl N-(4-bromo-3-chlorophenyl)carbamodithioate
SMILESS=C(Nc1ccc(Br)c(Cl)c1)SCc1ccc(Cl)cc1
InChIInChI=1S/C14H10BrCl2NS2/c15-12-6-5-11(7-13(12)17)18-14(19)20-8-9-1-3-10(16)4-2-9/h1-7H,8H2,(H,18,19)
InChIKeyYOQGKJAKQVYCLV-UHFFFAOYSA-N
XLogP6.39
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.19
LogP ≤ 56.39
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-(4-bromo-3-chlorophenyl)carbamodithioate?
The IUPAC name of (4-chlorophenyl)methyl N-(4-bromo-3-chlorophenyl)carbamodithioate (CID 3032736) is (4-chlorophenyl)methyl N-(4-bromo-3-chlorophenyl)carbamodithioate.
What is the SMILES notation for (4-chlorophenyl)methyl N-(4-bromo-3-chlorophenyl)carbamodithioate?
The canonical SMILES for (4-chlorophenyl)methyl N-(4-bromo-3-chlorophenyl)carbamodithioate is S=C(Nc1ccc(Br)c(Cl)c1)SCc1ccc(Cl)cc1.
What is the InChIKey of (4-chlorophenyl)methyl N-(4-bromo-3-chlorophenyl)carbamodithioate?
The InChIKey is YOQGKJAKQVYCLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrCl2NS2/c15-12-6-5-11(7-13(12)17)18-14(19)20-8-9-1-3-10(16)4-2-9/h1-7H,8H2,(H,18,19).
What are the key properties of (4-chlorophenyl)methyl N-(4-bromo-3-chlorophenyl)carbamodithioate?
(4-chlorophenyl)methyl N-(4-bromo-3-chlorophenyl)carbamodithioate has a molecular weight of 407.19 g/mol, XLogP of 6.39, 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-(4-bromo-3-chlorophenyl)carbamodithioate is sourced from PubChem (CID 3032736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).