[2-(2,4-dibromoanilino)-2-oxoethyl] N-(diaminomethylidene)carbamimidothioate

C10H11Br2N5OS — CID 83082429

IUPAC[2-(2,4-dibromoanilino)-2-oxoethyl] N-(diaminomethylidene)carbamimidothioate
SMILES[H]/N=C(\N=C(N)N)SCC(=O)Nc1ccc(Br)cc1Br
InChIInChI=1S/C10H11Br2N5OS/c11-5-1-2-7(6(12)3-5)16-8(18)4-19-10(15)17-9(13)14/h1-3H,4H2,(H,16,18)(H5,13,14,15,17)
InChIKeyZRMRASBPJGPCMS-UHFFFAOYSA-N
MW409.11 g/mol
LogP2.09
Rot. Bonds3

About [2-(2,4-dibromoanilino)-2-oxoethyl] N-(diaminomethylidene)carbamimidothioate

[2-(2,4-dibromoanilino)-2-oxoethyl] N-(diaminomethylidene)carbamimidothioate (PubChem CID 83082429) has the molecular formula C10H11Br2N5OS and a molecular weight of 409.11 g/mol. Its IUPAC name is [2-(2,4-dibromoanilino)-2-oxoethyl] N-(diaminomethylidene)carbamimidothioate.

Molecular Properties

Compound Name[2-(2,4-dibromoanilino)-2-oxoethyl] N-(diaminomethylidene)carbamimidothioate
PubChem CID83082429
Molecular FormulaC10H11Br2N5OS
Molecular Weight409.11 g/mol
Exact Mass406.91
IUPAC Name[2-(2,4-dibromoanilino)-2-oxoethyl] N-(diaminomethylidene)carbamimidothioate
SMILES[H]/N=C(\N=C(N)N)SCC(=O)Nc1ccc(Br)cc1Br
InChIInChI=1S/C10H11Br2N5OS/c11-5-1-2-7(6(12)3-5)16-8(18)4-19-10(15)17-9(13)14/h1-3H,4H2,(H,16,18)(H5,13,14,15,17)
InChIKeyZRMRASBPJGPCMS-UHFFFAOYSA-N
XLogP2.09
TPSA117.35 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.11
LogP ≤ 52.09
H-Bond Donors ≤ 54
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-bromo-3-methylanilino)-2-oxoethyl] N-(diaminomethylidene)carbamimidothioate
CID 83083373
[2-(2,4-dibromoanilino)-2-oxoethyl] N,N'-diethylcarbamimidothioate
CID 4968515
[2-(2-bromoanilino)-2-oxoethyl] carbamimidothioate
CID 60641891
(4-bromo-2-fluorophenyl)methyl N-(diaminomethylidene)carbamimidothioate
CID 73213199
3-(2,4-dibromoanilino)-3-oxopropanoic acid
CID 62230789
[2-oxo-2-(2,4,6-tribromoanilino)ethyl] carbamimidothioate;hydrochloride
CID 44783898
N-(2,4-dibromophenyl)-2-(1-hydroxypropan-2-ylsulfanyl)acetamide
CID 112695482
2-(2-aminoethoxy)-N-(2,4-dibromophenyl)acetamide
CID 79473463
2-(2-amino-5-fluorophenyl)sulfanyl-N-(2,4-dibromophenyl)acetamide
CID 79126805
2-[(6-amino-3-pyridinyl)sulfanyl]-N-(2,4-dibromophenyl)acetamide
CID 43302037
2-(4-carbamothioylphenyl)-N-(2,4-dibromophenyl)acetamide
CID 63591399
[(E)-[(2E)-2-[(2,4-dibromophenyl)carbamoyloxyimino]ethylidene]amino] N-(2,4-dibromophenyl)carbamate
CID 51064340

Frequently Asked Questions

What is the IUPAC name of [2-(2,4-dibromoanilino)-2-oxoethyl] N-(diaminomethylidene)carbamimidothioate?
The IUPAC name of [2-(2,4-dibromoanilino)-2-oxoethyl] N-(diaminomethylidene)carbamimidothioate (CID 83082429) is [2-(2,4-dibromoanilino)-2-oxoethyl] N-(diaminomethylidene)carbamimidothioate.
What is the SMILES notation for [2-(2,4-dibromoanilino)-2-oxoethyl] N-(diaminomethylidene)carbamimidothioate?
The canonical SMILES for [2-(2,4-dibromoanilino)-2-oxoethyl] N-(diaminomethylidene)carbamimidothioate is [H]/N=C(\N=C(N)N)SCC(=O)Nc1ccc(Br)cc1Br.
What is the InChIKey of [2-(2,4-dibromoanilino)-2-oxoethyl] N-(diaminomethylidene)carbamimidothioate?
The InChIKey is ZRMRASBPJGPCMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11Br2N5OS/c11-5-1-2-7(6(12)3-5)16-8(18)4-19-10(15)17-9(13)14/h1-3H,4H2,(H,16,18)(H5,13,14,15,17).
What are the key properties of [2-(2,4-dibromoanilino)-2-oxoethyl] N-(diaminomethylidene)carbamimidothioate?
[2-(2,4-dibromoanilino)-2-oxoethyl] N-(diaminomethylidene)carbamimidothioate has a molecular weight of 409.11 g/mol, XLogP of 2.09, 3 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,4-dibromoanilino)-2-oxoethyl] N-(diaminomethylidene)carbamimidothioate is sourced from PubChem (CID 83082429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).