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

C20H32BrNS2 — CID 2726149

IUPACdodecyl N-(4-bromo-3-methylphenyl)carbamodithioate
SMILESCCCCCCCCCCCCSC(=S)Nc1ccc(Br)c(C)c1
InChIInChI=1S/C20H32BrNS2/c1-3-4-5-6-7-8-9-10-11-12-15-24-20(23)22-18-13-14-19(21)17(2)16-18/h13-14,16H,3-12,15H2,1-2H3,(H,22,23)
InChIKeyPJQLWGHMLCAWGY-UHFFFAOYSA-N
MW430.52 g/mol
LogP8.11
Rot. Bonds12

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

dodecyl N-(4-bromo-3-methylphenyl)carbamodithioate (PubChem CID 2726149) has the molecular formula C20H32BrNS2 and a molecular weight of 430.52 g/mol. Its IUPAC name is dodecyl N-(4-bromo-3-methylphenyl)carbamodithioate.

Molecular Properties

Compound Namedodecyl N-(4-bromo-3-methylphenyl)carbamodithioate
PubChem CID2726149
Molecular FormulaC20H32BrNS2
Molecular Weight430.52 g/mol
Exact Mass429.12
IUPAC Namedodecyl N-(4-bromo-3-methylphenyl)carbamodithioate
SMILESCCCCCCCCCCCCSC(=S)Nc1ccc(Br)c(C)c1
InChIInChI=1S/C20H32BrNS2/c1-3-4-5-6-7-8-9-10-11-12-15-24-20(23)22-18-13-14-19(21)17(2)16-18/h13-14,16H,3-12,15H2,1-2H3,(H,22,23)
InChIKeyPJQLWGHMLCAWGY-UHFFFAOYSA-N
XLogP8.11
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.52
LogP ≤ 58.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dodecyl N-(4-bromo-3-methylphenyl)carbamodithioate?
The IUPAC name of dodecyl N-(4-bromo-3-methylphenyl)carbamodithioate (CID 2726149) is dodecyl N-(4-bromo-3-methylphenyl)carbamodithioate.
What is the SMILES notation for dodecyl N-(4-bromo-3-methylphenyl)carbamodithioate?
The canonical SMILES for dodecyl N-(4-bromo-3-methylphenyl)carbamodithioate is CCCCCCCCCCCCSC(=S)Nc1ccc(Br)c(C)c1.
What is the InChIKey of dodecyl N-(4-bromo-3-methylphenyl)carbamodithioate?
The InChIKey is PJQLWGHMLCAWGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32BrNS2/c1-3-4-5-6-7-8-9-10-11-12-15-24-20(23)22-18-13-14-19(21)17(2)16-18/h13-14,16H,3-12,15H2,1-2H3,(H,22,23).
What are the key properties of dodecyl N-(4-bromo-3-methylphenyl)carbamodithioate?
dodecyl N-(4-bromo-3-methylphenyl)carbamodithioate has a molecular weight of 430.52 g/mol, XLogP of 8.11, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl N-(4-bromo-3-methylphenyl)carbamodithioate is sourced from PubChem (CID 2726149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).