[2-(4-bromoanilino)-2-oxoethyl] carbamimidothioate

C9H10BrN3OS — CID 60642033

IUPAC[2-(4-bromoanilino)-2-oxoethyl] carbamimidothioate
SMILES[H]/N=C(\N)SCC(=O)Nc1ccc(Br)cc1
InChIInChI=1S/C9H10BrN3OS/c10-6-1-3-7(4-2-6)13-8(14)5-15-9(11)12/h1-4H,5H2,(H3,11,12)(H,13,14)
InChIKeySCUQEDREKDOIOQ-UHFFFAOYSA-N
MW288.17 g/mol
LogP2.01
Rot. Bonds3

About [2-(4-bromoanilino)-2-oxoethyl] carbamimidothioate

[2-(4-bromoanilino)-2-oxoethyl] carbamimidothioate (PubChem CID 60642033) has the molecular formula C9H10BrN3OS and a molecular weight of 288.17 g/mol. Its IUPAC name is [2-(4-bromoanilino)-2-oxoethyl] carbamimidothioate.

Molecular Properties

Compound Name[2-(4-bromoanilino)-2-oxoethyl] carbamimidothioate
PubChem CID60642033
Molecular FormulaC9H10BrN3OS
Molecular Weight288.17 g/mol
Exact Mass286.97
IUPAC Name[2-(4-bromoanilino)-2-oxoethyl] carbamimidothioate
SMILES[H]/N=C(\N)SCC(=O)Nc1ccc(Br)cc1
InChIInChI=1S/C9H10BrN3OS/c10-6-1-3-7(4-2-6)13-8(14)5-15-9(11)12/h1-4H,5H2,(H3,11,12)(H,13,14)
InChIKeySCUQEDREKDOIOQ-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

S-[2-(4-bromoanilino)-2-oxoethyl] carbamothioate
CID 873458
[2-oxo-2-(2,4,6-tribromoanilino)ethyl] carbamimidothioate;hydrochloride
CID 44783898
2-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-N-(4-bromophenyl)acetamide
CID 3567894
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] carbamimidothioate
CID 60641836
[2-(2,6-dibromo-4-nitroanilino)-2-oxoethyl] carbamimidothioate
CID 3722374
N'-(4-bromophenyl)propanediamide
CID 15154636
(3-anilino-3-oxopropyl) carbamimidothioate;hydrobromide
CID 3056803
[2-(3-chloro-2-methylanilino)-2-oxoethyl] carbamimidothioate
CID 60641826
[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] carbamimidothioate
CID 60722168
[2-(4-iodo-2-methylanilino)-2-oxoethyl] carbamimidothioate
CID 60641795
2-(2-amino-2-methylpropyl)sulfanyl-N-(4-bromophenyl)acetamide
CID 66230911
(4-bromophenyl)urea
CID 16074

Frequently Asked Questions

What is the IUPAC name of [2-(4-bromoanilino)-2-oxoethyl] carbamimidothioate?
The IUPAC name of [2-(4-bromoanilino)-2-oxoethyl] carbamimidothioate (CID 60642033) is [2-(4-bromoanilino)-2-oxoethyl] carbamimidothioate.
What is the SMILES notation for [2-(4-bromoanilino)-2-oxoethyl] carbamimidothioate?
The canonical SMILES for [2-(4-bromoanilino)-2-oxoethyl] carbamimidothioate is [H]/N=C(\N)SCC(=O)Nc1ccc(Br)cc1.
What is the InChIKey of [2-(4-bromoanilino)-2-oxoethyl] carbamimidothioate?
The InChIKey is SCUQEDREKDOIOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrN3OS/c10-6-1-3-7(4-2-6)13-8(14)5-15-9(11)12/h1-4H,5H2,(H3,11,12)(H,13,14).
What are the key properties of [2-(4-bromoanilino)-2-oxoethyl] carbamimidothioate?
[2-(4-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-(4-bromoanilino)-2-oxoethyl] carbamimidothioate is sourced from PubChem (CID 60642033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).