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

C10H12BrNS2 — CID 3032744

IUPACethyl N-(4-bromo-3-methylphenyl)carbamodithioate
SMILESCCSC(=S)Nc1ccc(Br)c(C)c1
InChIInChI=1S/C10H12BrNS2/c1-3-14-10(13)12-8-4-5-9(11)7(2)6-8/h4-6H,3H2,1-2H3,(H,12,13)
InChIKeyRWASHBQKLDRVPY-UHFFFAOYSA-N
MW290.25 g/mol
LogP4.21
Rot. Bonds2

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

ethyl N-(4-bromo-3-methylphenyl)carbamodithioate (PubChem CID 3032744) has the molecular formula C10H12BrNS2 and a molecular weight of 290.25 g/mol. Its IUPAC name is ethyl N-(4-bromo-3-methylphenyl)carbamodithioate.

Molecular Properties

Compound Nameethyl N-(4-bromo-3-methylphenyl)carbamodithioate
PubChem CID3032744
Molecular FormulaC10H12BrNS2
Molecular Weight290.25 g/mol
Exact Mass288.96
IUPAC Nameethyl N-(4-bromo-3-methylphenyl)carbamodithioate
SMILESCCSC(=S)Nc1ccc(Br)c(C)c1
InChIInChI=1S/C10H12BrNS2/c1-3-14-10(13)12-8-4-5-9(11)7(2)6-8/h4-6H,3H2,1-2H3,(H,12,13)
InChIKeyRWASHBQKLDRVPY-UHFFFAOYSA-N
XLogP4.21
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.25
LogP ≤ 54.21
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 ethyl N-(4-bromo-3-methylphenyl)carbamodithioate?
The IUPAC name of ethyl N-(4-bromo-3-methylphenyl)carbamodithioate (CID 3032744) is ethyl N-(4-bromo-3-methylphenyl)carbamodithioate.
What is the SMILES notation for ethyl N-(4-bromo-3-methylphenyl)carbamodithioate?
The canonical SMILES for ethyl N-(4-bromo-3-methylphenyl)carbamodithioate is CCSC(=S)Nc1ccc(Br)c(C)c1.
What is the InChIKey of ethyl N-(4-bromo-3-methylphenyl)carbamodithioate?
The InChIKey is RWASHBQKLDRVPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrNS2/c1-3-14-10(13)12-8-4-5-9(11)7(2)6-8/h4-6H,3H2,1-2H3,(H,12,13).
What are the key properties of ethyl N-(4-bromo-3-methylphenyl)carbamodithioate?
ethyl N-(4-bromo-3-methylphenyl)carbamodithioate has a molecular weight of 290.25 g/mol, XLogP of 4.21, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-(4-bromo-3-methylphenyl)carbamodithioate is sourced from PubChem (CID 3032744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).