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

C8H7BrClNS2 — CID 3032593

IUPACmethyl N-(4-bromo-3-chlorophenyl)carbamodithioate
SMILESCSC(=S)Nc1ccc(Br)c(Cl)c1
InChIInChI=1S/C8H7BrClNS2/c1-13-8(12)11-5-2-3-6(9)7(10)4-5/h2-4H,1H3,(H,11,12)
InChIKeyAIOSDZBCCJWEMH-UHFFFAOYSA-N
MW296.64 g/mol
LogP4.16
Rot. Bonds1

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

methyl N-(4-bromo-3-chlorophenyl)carbamodithioate (PubChem CID 3032593) has the molecular formula C8H7BrClNS2 and a molecular weight of 296.64 g/mol. Its IUPAC name is methyl N-(4-bromo-3-chlorophenyl)carbamodithioate.

Molecular Properties

Compound Namemethyl N-(4-bromo-3-chlorophenyl)carbamodithioate
PubChem CID3032593
Molecular FormulaC8H7BrClNS2
Molecular Weight296.64 g/mol
Exact Mass294.89
IUPAC Namemethyl N-(4-bromo-3-chlorophenyl)carbamodithioate
SMILESCSC(=S)Nc1ccc(Br)c(Cl)c1
InChIInChI=1S/C8H7BrClNS2/c1-13-8(12)11-5-2-3-6(9)7(10)4-5/h2-4H,1H3,(H,11,12)
InChIKeyAIOSDZBCCJWEMH-UHFFFAOYSA-N
XLogP4.16
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.64
LogP ≤ 54.16
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 methyl N-(4-bromo-3-chlorophenyl)carbamodithioate?
The IUPAC name of methyl N-(4-bromo-3-chlorophenyl)carbamodithioate (CID 3032593) is methyl N-(4-bromo-3-chlorophenyl)carbamodithioate.
What is the SMILES notation for methyl N-(4-bromo-3-chlorophenyl)carbamodithioate?
The canonical SMILES for methyl N-(4-bromo-3-chlorophenyl)carbamodithioate is CSC(=S)Nc1ccc(Br)c(Cl)c1.
What is the InChIKey of methyl N-(4-bromo-3-chlorophenyl)carbamodithioate?
The InChIKey is AIOSDZBCCJWEMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BrClNS2/c1-13-8(12)11-5-2-3-6(9)7(10)4-5/h2-4H,1H3,(H,11,12).
What are the key properties of methyl N-(4-bromo-3-chlorophenyl)carbamodithioate?
methyl N-(4-bromo-3-chlorophenyl)carbamodithioate has a molecular weight of 296.64 g/mol, XLogP of 4.16, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-(4-bromo-3-chlorophenyl)carbamodithioate is sourced from PubChem (CID 3032593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).