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

C9H9BrClNS2 — CID 3032529

IUPACethyl N-(4-bromo-3-chlorophenyl)carbamodithioate
SMILESCCSC(=S)Nc1ccc(Br)c(Cl)c1
InChIInChI=1S/C9H9BrClNS2/c1-2-14-9(13)12-6-3-4-7(10)8(11)5-6/h3-5H,2H2,1H3,(H,12,13)
InChIKeyQBOMKPAZXWQZQE-UHFFFAOYSA-N
MW310.67 g/mol
LogP4.55
Rot. Bonds2

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

ethyl N-(4-bromo-3-chlorophenyl)carbamodithioate (PubChem CID 3032529) has the molecular formula C9H9BrClNS2 and a molecular weight of 310.67 g/mol. Its IUPAC name is ethyl N-(4-bromo-3-chlorophenyl)carbamodithioate.

Molecular Properties

Compound Nameethyl N-(4-bromo-3-chlorophenyl)carbamodithioate
PubChem CID3032529
Molecular FormulaC9H9BrClNS2
Molecular Weight310.67 g/mol
Exact Mass308.90
IUPAC Nameethyl N-(4-bromo-3-chlorophenyl)carbamodithioate
SMILESCCSC(=S)Nc1ccc(Br)c(Cl)c1
InChIInChI=1S/C9H9BrClNS2/c1-2-14-9(13)12-6-3-4-7(10)8(11)5-6/h3-5H,2H2,1H3,(H,12,13)
InChIKeyQBOMKPAZXWQZQE-UHFFFAOYSA-N
XLogP4.55
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.67
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N'-(4-bromo-3-chlorophenyl)-N,N-dimethylthiourea
CID 2731287
Carbanilic acid, p-bromodithio-, methyl ester
CID 2802397
Carbanilic acid, p-bromodithio-, p-chlorobenzyl ester
CID 3032436
Carbanilic acid, m-chlorodithio-, ethyl ester
CID 3032588
(4-Bromo-3-chlorophenyl)thiourea
CID 2731171
Carbanilic acid, m-chlorodithio-, methyl ester
CID 3032370
Carbanilic acid, 4-bromo-3-chlorodithio-, methyl ester
CID 3032593
((((4-Bromo-3-chlorophenyl)imino)(sulfanyl)methyl)sulfanyl)acetic acid
CID 3032598
Carbanilic acid, 4-bromo-3-chlorodithio-, allyl ester
CID 3032700
Carbonic acid, thio-, anhydrosulfide with 4-bromo-3-chlorodithiocarbanilic acid, ethyl ester
CID 3032701
Carbanilic acid, 4-bromo-3-chlorodithio-, p-chlorobenzyl ester
CID 3032736
Carbanilic acid, 3-chloro-4-iododithio-, ethyl ester
CID 3032738

Frequently Asked Questions

What is the IUPAC name of ethyl N-(4-bromo-3-chlorophenyl)carbamodithioate?
The IUPAC name of ethyl N-(4-bromo-3-chlorophenyl)carbamodithioate (CID 3032529) is ethyl N-(4-bromo-3-chlorophenyl)carbamodithioate.
What is the SMILES notation for ethyl N-(4-bromo-3-chlorophenyl)carbamodithioate?
The canonical SMILES for ethyl N-(4-bromo-3-chlorophenyl)carbamodithioate is CCSC(=S)Nc1ccc(Br)c(Cl)c1.
What is the InChIKey of ethyl N-(4-bromo-3-chlorophenyl)carbamodithioate?
The InChIKey is QBOMKPAZXWQZQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrClNS2/c1-2-14-9(13)12-6-3-4-7(10)8(11)5-6/h3-5H,2H2,1H3,(H,12,13).
What are the key properties of ethyl N-(4-bromo-3-chlorophenyl)carbamodithioate?
ethyl N-(4-bromo-3-chlorophenyl)carbamodithioate has a molecular weight of 310.67 g/mol, XLogP of 4.55, 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-chlorophenyl)carbamodithioate is sourced from PubChem (CID 3032529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).