[2-oxo-2-(2,4,6-tribromoanilino)ethyl] carbamimidothioate;hydrochloride

C9H9Br3ClN3OS — CID 44783898

IUPAC[2-oxo-2-(2,4,6-tribromoanilino)ethyl] carbamimidothioate;hydrochloride
SMILESCl.[H]/N=C(\N)SCC(=O)Nc1c(Br)cc(Br)cc1Br
InChIInChI=1S/C9H8Br3N3OS.ClH/c10-4-1-5(11)8(6(12)2-4)15-7(16)3-17-9(13)14;/h1-2H,3H2,(H3,13,14)(H,15,16);1H
InChIKeySDNYBLYRFQGBNC-UHFFFAOYSA-N
MW482.42 g/mol
LogP3.96
Rot. Bonds3

About [2-oxo-2-(2,4,6-tribromoanilino)ethyl] carbamimidothioate;hydrochloride

[2-oxo-2-(2,4,6-tribromoanilino)ethyl] carbamimidothioate;hydrochloride (PubChem CID 44783898) has the molecular formula C9H9Br3ClN3OS and a molecular weight of 482.42 g/mol. Its IUPAC name is [2-oxo-2-(2,4,6-tribromoanilino)ethyl] carbamimidothioate;hydrochloride.

Molecular Properties

Compound Name[2-oxo-2-(2,4,6-tribromoanilino)ethyl] carbamimidothioate;hydrochloride
PubChem CID44783898
Molecular FormulaC9H9Br3ClN3OS
Molecular Weight482.42 g/mol
Exact Mass478.77
IUPAC Name[2-oxo-2-(2,4,6-tribromoanilino)ethyl] carbamimidothioate;hydrochloride
SMILESCl.[H]/N=C(\N)SCC(=O)Nc1c(Br)cc(Br)cc1Br
InChIInChI=1S/C9H8Br3N3OS.ClH/c10-4-1-5(11)8(6(12)2-4)15-7(16)3-17-9(13)14;/h1-2H,3H2,(H3,13,14)(H,15,16);1H
InChIKeySDNYBLYRFQGBNC-UHFFFAOYSA-N
XLogP3.96
TPSA78.97 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.42
LogP ≤ 53.96
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-(2,6-dibromo-4-nitroanilino)-2-oxoethyl] carbamimidothioate
CID 3722374
[2-(4-bromoanilino)-2-oxoethyl] carbamimidothioate
CID 60642033
[2-(2-bromoanilino)-2-oxoethyl] carbamimidothioate
CID 60641891
[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] carbamimidothioate
CID 60722168
[2-(3,5-difluoroanilino)-2-oxoethyl] carbamimidothioate
CID 65211621
[2-(2,6-dichloro-4-nitroanilino)-2-oxoethyl] carbamimidothioate
CID 3792540
[2-oxo-2-(pyrimidin-2-ylamino)ethyl] carbamimidothioate
CID 65211793
(2,4,6-tribromophenyl)urea
CID 28991940
[2-(2,4-dibromoanilino)-2-oxoethyl] N-(diaminomethylidene)carbamimidothioate
CID 83082429
2-[(5-amino-2-pyridinyl)sulfanyl]-N-(2,4,6-tribromophenyl)acetamide
CID 43301080
[2-(4-iodo-2-methylanilino)-2-oxoethyl] carbamimidothioate
CID 60641795
[2-(2-chloro-4-nitroanilino)-2-oxoethyl] carbamimidothioate;hydrochloride
CID 44783895

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2,4,6-tribromoanilino)ethyl] carbamimidothioate;hydrochloride?
The IUPAC name of [2-oxo-2-(2,4,6-tribromoanilino)ethyl] carbamimidothioate;hydrochloride (CID 44783898) is [2-oxo-2-(2,4,6-tribromoanilino)ethyl] carbamimidothioate;hydrochloride.
What is the SMILES notation for [2-oxo-2-(2,4,6-tribromoanilino)ethyl] carbamimidothioate;hydrochloride?
The canonical SMILES for [2-oxo-2-(2,4,6-tribromoanilino)ethyl] carbamimidothioate;hydrochloride is Cl.[H]/N=C(\N)SCC(=O)Nc1c(Br)cc(Br)cc1Br.
What is the InChIKey of [2-oxo-2-(2,4,6-tribromoanilino)ethyl] carbamimidothioate;hydrochloride?
The InChIKey is SDNYBLYRFQGBNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8Br3N3OS.ClH/c10-4-1-5(11)8(6(12)2-4)15-7(16)3-17-9(13)14;/h1-2H,3H2,(H3,13,14)(H,15,16);1H.
What are the key properties of [2-oxo-2-(2,4,6-tribromoanilino)ethyl] carbamimidothioate;hydrochloride?
[2-oxo-2-(2,4,6-tribromoanilino)ethyl] carbamimidothioate;hydrochloride has a molecular weight of 482.42 g/mol, XLogP of 3.96, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2,4,6-tribromoanilino)ethyl] carbamimidothioate;hydrochloride is sourced from PubChem (CID 44783898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).