S-[2-(4-bromoanilino)-2-oxoethyl] carbamothioate

C9H9BrN2O2S — CID 873458

IUPACS-[2-(4-bromoanilino)-2-oxoethyl] carbamothioate
SMILESNC(=O)SCC(=O)Nc1ccc(Br)cc1
InChIInChI=1S/C9H9BrN2O2S/c10-6-1-3-7(4-2-6)12-8(13)5-15-9(11)14/h1-4H,5H2,(H2,11,14)(H,12,13)
InChIKeyCFSBTQHBTDTHCZ-UHFFFAOYSA-N
MW289.15 g/mol
LogP2.20
Rot. Bonds3

About S-[2-(4-bromoanilino)-2-oxoethyl] carbamothioate

S-[2-(4-bromoanilino)-2-oxoethyl] carbamothioate (PubChem CID 873458) has the molecular formula C9H9BrN2O2S and a molecular weight of 289.15 g/mol. Its IUPAC name is S-[2-(4-bromoanilino)-2-oxoethyl] carbamothioate.

Molecular Properties

Compound NameS-[2-(4-bromoanilino)-2-oxoethyl] carbamothioate
PubChem CID873458
Molecular FormulaC9H9BrN2O2S
Molecular Weight289.15 g/mol
Exact Mass287.96
IUPAC NameS-[2-(4-bromoanilino)-2-oxoethyl] carbamothioate
SMILESNC(=O)SCC(=O)Nc1ccc(Br)cc1
InChIInChI=1S/C9H9BrN2O2S/c10-6-1-3-7(4-2-6)12-8(13)5-15-9(11)14/h1-4H,5H2,(H2,11,14)(H,12,13)
InChIKeyCFSBTQHBTDTHCZ-UHFFFAOYSA-N
XLogP2.20
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.15
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[2-(4-bromoanilino)-2-oxoethyl] carbamimidothioate
CID 60642033
2-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-N-(4-bromophenyl)acetamide
CID 3567894
N'-(4-bromophenyl)propanediamide
CID 15154636
2-(2-amino-2-methylpropyl)sulfanyl-N-(4-bromophenyl)acetamide
CID 66230911
(4-bromophenyl)urea
CID 16074
N-(4-acetylphenyl)-2-[2-(4-bromoanilino)-2-oxoethyl]sulfanylacetamide
CID 5085970
N-(4-bromophenyl)-2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]acetamide
CID 112777647
2-(2-amino-5-bromophenyl)sulfanyl-N-(4-bromophenyl)acetamide
CID 79533863
[2-(4-bromoanilino)-2-oxoethyl]azanium
CID 4745313
(2S)-2-[2-(4-bromoanilino)-2-oxoethyl]sulfanylpropanoate
CID 9484334
N-(4-bromophenyl)-2-(2-fluorophenyl)sulfanylacetamide
CID 2591716
[amino-[2-(4-chloroanilino)-2-oxoethyl]sulfanylmethylidene]azanium
CID 2113962

Frequently Asked Questions

What is the IUPAC name of S-[2-(4-bromoanilino)-2-oxoethyl] carbamothioate?
The IUPAC name of S-[2-(4-bromoanilino)-2-oxoethyl] carbamothioate (CID 873458) is S-[2-(4-bromoanilino)-2-oxoethyl] carbamothioate.
What is the SMILES notation for S-[2-(4-bromoanilino)-2-oxoethyl] carbamothioate?
The canonical SMILES for S-[2-(4-bromoanilino)-2-oxoethyl] carbamothioate is NC(=O)SCC(=O)Nc1ccc(Br)cc1.
What is the InChIKey of S-[2-(4-bromoanilino)-2-oxoethyl] carbamothioate?
The InChIKey is CFSBTQHBTDTHCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrN2O2S/c10-6-1-3-7(4-2-6)12-8(13)5-15-9(11)14/h1-4H,5H2,(H2,11,14)(H,12,13).
What are the key properties of S-[2-(4-bromoanilino)-2-oxoethyl] carbamothioate?
S-[2-(4-bromoanilino)-2-oxoethyl] carbamothioate has a molecular weight of 289.15 g/mol, XLogP of 2.20, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-(4-bromoanilino)-2-oxoethyl] carbamothioate is sourced from PubChem (CID 873458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).