[2-(2-bromoanilino)-2-oxoethyl] carbamimidothioate

C9H10BrN3OS — CID 60641891

IUPAC[2-(2-bromoanilino)-2-oxoethyl] carbamimidothioate
SMILES[H]/N=C(\N)SCC(=O)Nc1ccccc1Br
InChIInChI=1S/C9H10BrN3OS/c10-6-3-1-2-4-7(6)13-8(14)5-15-9(11)12/h1-4H,5H2,(H3,11,12)(H,13,14)
InChIKeyMVVCYGMHTVNIOF-UHFFFAOYSA-N
MW288.17 g/mol
LogP2.01
Rot. Bonds3

About [2-(2-bromoanilino)-2-oxoethyl] carbamimidothioate

[2-(2-bromoanilino)-2-oxoethyl] carbamimidothioate (PubChem CID 60641891) has the molecular formula C9H10BrN3OS and a molecular weight of 288.17 g/mol. Its IUPAC name is [2-(2-bromoanilino)-2-oxoethyl] carbamimidothioate.

Molecular Properties

Compound Name[2-(2-bromoanilino)-2-oxoethyl] carbamimidothioate
PubChem CID60641891
Molecular FormulaC9H10BrN3OS
Molecular Weight288.17 g/mol
Exact Mass286.97
IUPAC Name[2-(2-bromoanilino)-2-oxoethyl] carbamimidothioate
SMILES[H]/N=C(\N)SCC(=O)Nc1ccccc1Br
InChIInChI=1S/C9H10BrN3OS/c10-6-3-1-2-4-7(6)13-8(14)5-15-9(11)12/h1-4H,5H2,(H3,11,12)(H,13,14)
InChIKeyMVVCYGMHTVNIOF-UHFFFAOYSA-N
XLogP2.01
TPSA78.97 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.17
LogP ≤ 52.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

[2-(4-bromoanilino)-2-oxoethyl] carbamimidothioate
CID 60642033
[2-(3-chloro-2-methylanilino)-2-oxoethyl] carbamimidothioate
CID 60641826
[2-oxo-2-(2,4,6-tribromoanilino)ethyl] carbamimidothioate;hydrochloride
CID 44783898
3-amino-N-(2-bromophenyl)-3-sulfanylidenepropanamide
CID 28942474
N,N'-bis(2-bromophenyl)butanediamide
CID 1039657
[2-(4-iodo-2-methylanilino)-2-oxoethyl] carbamimidothioate
CID 60641795
2-(4-amino-2-bromophenyl)sulfanyl-N-(2-bromophenyl)acetamide
CID 82841973
N-(2-bromophenyl)-2-(2-cyanoethylsulfanyl)acetamide
CID 82531499
[2-(2-bromoanilino)-2-oxoethyl] 4-methylpiperazin-4-ium-1-carbodithioate
CID 9423448
3-[2-(2-bromoanilino)-2-oxoethyl]sulfanylpropanoic acid
CID 24710815
2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(2-bromophenyl)acetamide
CID 2171104
N-(2-bromophenyl)-2-[(4-chlorophenyl)methylsulfanyl]acetamide
CID 1278117

Frequently Asked Questions

What is the IUPAC name of [2-(2-bromoanilino)-2-oxoethyl] carbamimidothioate?
The IUPAC name of [2-(2-bromoanilino)-2-oxoethyl] carbamimidothioate (CID 60641891) is [2-(2-bromoanilino)-2-oxoethyl] carbamimidothioate.
What is the SMILES notation for [2-(2-bromoanilino)-2-oxoethyl] carbamimidothioate?
The canonical SMILES for [2-(2-bromoanilino)-2-oxoethyl] carbamimidothioate is [H]/N=C(\N)SCC(=O)Nc1ccccc1Br.
What is the InChIKey of [2-(2-bromoanilino)-2-oxoethyl] carbamimidothioate?
The InChIKey is MVVCYGMHTVNIOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrN3OS/c10-6-3-1-2-4-7(6)13-8(14)5-15-9(11)12/h1-4H,5H2,(H3,11,12)(H,13,14).
What are the key properties of [2-(2-bromoanilino)-2-oxoethyl] carbamimidothioate?
[2-(2-bromoanilino)-2-oxoethyl] carbamimidothioate has a molecular weight of 288.17 g/mol, XLogP of 2.01, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-bromoanilino)-2-oxoethyl] carbamimidothioate is sourced from PubChem (CID 60641891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).