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

C9H10BrNS2 — CID 3032743

IUPACmethyl N-(4-bromo-3-methylphenyl)carbamodithioate
SMILESCSC(=S)Nc1ccc(Br)c(C)c1
InChIInChI=1S/C9H10BrNS2/c1-6-5-7(3-4-8(6)10)11-9(12)13-2/h3-5H,1-2H3,(H,11,12)
InChIKeyJLYJKIWZUKMSKW-UHFFFAOYSA-N
MW276.22 g/mol
LogP3.82
Rot. Bonds1

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

methyl N-(4-bromo-3-methylphenyl)carbamodithioate (PubChem CID 3032743) has the molecular formula C9H10BrNS2 and a molecular weight of 276.22 g/mol. Its IUPAC name is methyl N-(4-bromo-3-methylphenyl)carbamodithioate.

Molecular Properties

Compound Namemethyl N-(4-bromo-3-methylphenyl)carbamodithioate
PubChem CID3032743
Molecular FormulaC9H10BrNS2
Molecular Weight276.22 g/mol
Exact Mass274.94
IUPAC Namemethyl N-(4-bromo-3-methylphenyl)carbamodithioate
SMILESCSC(=S)Nc1ccc(Br)c(C)c1
InChIInChI=1S/C9H10BrNS2/c1-6-5-7(3-4-8(6)10)11-9(12)13-2/h3-5H,1-2H3,(H,11,12)
InChIKeyJLYJKIWZUKMSKW-UHFFFAOYSA-N
XLogP3.82
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.22
LogP ≤ 53.82
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-methylphenyl)carbamodithioate?
The IUPAC name of methyl N-(4-bromo-3-methylphenyl)carbamodithioate (CID 3032743) is methyl N-(4-bromo-3-methylphenyl)carbamodithioate.
What is the SMILES notation for methyl N-(4-bromo-3-methylphenyl)carbamodithioate?
The canonical SMILES for methyl N-(4-bromo-3-methylphenyl)carbamodithioate is CSC(=S)Nc1ccc(Br)c(C)c1.
What is the InChIKey of methyl N-(4-bromo-3-methylphenyl)carbamodithioate?
The InChIKey is JLYJKIWZUKMSKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrNS2/c1-6-5-7(3-4-8(6)10)11-9(12)13-2/h3-5H,1-2H3,(H,11,12).
What are the key properties of methyl N-(4-bromo-3-methylphenyl)carbamodithioate?
methyl N-(4-bromo-3-methylphenyl)carbamodithioate has a molecular weight of 276.22 g/mol, XLogP of 3.82, 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-methylphenyl)carbamodithioate is sourced from PubChem (CID 3032743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).