[2-(4-bromo-3-methylanilino)-2-oxoethyl] N-(diaminomethylidene)carbamimidothioate

C11H14BrN5OS — CID 83083373

IUPAC[2-(4-bromo-3-methylanilino)-2-oxoethyl] N-(diaminomethylidene)carbamimidothioate
SMILES[H]/N=C(\N=C(N)N)SCC(=O)Nc1ccc(Br)c(C)c1
InChIInChI=1S/C11H14BrN5OS/c1-6-4-7(2-3-8(6)12)16-9(18)5-19-11(15)17-10(13)14/h2-4H,5H2,1H3,(H,16,18)(H5,13,14,15,17)
InChIKeyIHTOPCQNZWUFMY-UHFFFAOYSA-N
MW344.24 g/mol
LogP1.64
Rot. Bonds3

About [2-(4-bromo-3-methylanilino)-2-oxoethyl] N-(diaminomethylidene)carbamimidothioate

[2-(4-bromo-3-methylanilino)-2-oxoethyl] N-(diaminomethylidene)carbamimidothioate (PubChem CID 83083373) has the molecular formula C11H14BrN5OS and a molecular weight of 344.24 g/mol. Its IUPAC name is [2-(4-bromo-3-methylanilino)-2-oxoethyl] N-(diaminomethylidene)carbamimidothioate.

Molecular Properties

Compound Name[2-(4-bromo-3-methylanilino)-2-oxoethyl] N-(diaminomethylidene)carbamimidothioate
PubChem CID83083373
Molecular FormulaC11H14BrN5OS
Molecular Weight344.24 g/mol
Exact Mass343.01
IUPAC Name[2-(4-bromo-3-methylanilino)-2-oxoethyl] N-(diaminomethylidene)carbamimidothioate
SMILES[H]/N=C(\N=C(N)N)SCC(=O)Nc1ccc(Br)c(C)c1
InChIInChI=1S/C11H14BrN5OS/c1-6-4-7(2-3-8(6)12)16-9(18)5-19-11(15)17-10(13)14/h2-4H,5H2,1H3,(H,16,18)(H5,13,14,15,17)
InChIKeyIHTOPCQNZWUFMY-UHFFFAOYSA-N
XLogP1.64
TPSA117.35 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.24
LogP ≤ 51.64
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

N-(4-bromo-3-methylphenyl)-2-(2-imino-1,3-thiazol-3-yl)acetamide
CID 3488325
4-amino-N-(4-bromo-3-methylphenyl)butanamide
CID 22692281
[2-(4-bromoanilino)-2-oxoethyl] carbamimidothioate
CID 60642033
4-[[2-(4-bromo-3-methylanilino)-2-oxoethyl]amino]benzamide
CID 55362429
(2S)-2-amino-3-[2-(4-bromo-3-methylanilino)-2-oxoethyl]sulfanyl-3-methylbutanoic acid
CID 106443492
3-[[2-(4-bromo-3-methylanilino)-2-oxoethyl]amino]propanoic acid
CID 43466628
N-(4-bromo-3-methylphenyl)-2-(2-chlorophenyl)sulfanylacetamide
CID 2498956
[2-(4-bromo-3-methylanilino)-2-oxoethyl] 4-(carbamoylamino)benzoate
CID 4234915
2-(4-amino-3-chlorophenyl)sulfanyl-N-(4-bromo-3-methylphenyl)acetamide
CID 79130220
N-(4-bromo-3-methylphenyl)-2-(3,4-dimethylanilino)acetamide
CID 109007435
N-(4-bromo-3-methylphenyl)-2-(2-hydroxyethoxy)acetamide
CID 110678339
N-(4-bromo-3-methylphenyl)-2-pyrrolidin-1-ylacetamide
CID 8901793

Frequently Asked Questions

What is the IUPAC name of [2-(4-bromo-3-methylanilino)-2-oxoethyl] N-(diaminomethylidene)carbamimidothioate?
The IUPAC name of [2-(4-bromo-3-methylanilino)-2-oxoethyl] N-(diaminomethylidene)carbamimidothioate (CID 83083373) is [2-(4-bromo-3-methylanilino)-2-oxoethyl] N-(diaminomethylidene)carbamimidothioate.
What is the SMILES notation for [2-(4-bromo-3-methylanilino)-2-oxoethyl] N-(diaminomethylidene)carbamimidothioate?
The canonical SMILES for [2-(4-bromo-3-methylanilino)-2-oxoethyl] N-(diaminomethylidene)carbamimidothioate is [H]/N=C(\N=C(N)N)SCC(=O)Nc1ccc(Br)c(C)c1.
What is the InChIKey of [2-(4-bromo-3-methylanilino)-2-oxoethyl] N-(diaminomethylidene)carbamimidothioate?
The InChIKey is IHTOPCQNZWUFMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrN5OS/c1-6-4-7(2-3-8(6)12)16-9(18)5-19-11(15)17-10(13)14/h2-4H,5H2,1H3,(H,16,18)(H5,13,14,15,17).
What are the key properties of [2-(4-bromo-3-methylanilino)-2-oxoethyl] N-(diaminomethylidene)carbamimidothioate?
[2-(4-bromo-3-methylanilino)-2-oxoethyl] N-(diaminomethylidene)carbamimidothioate has a molecular weight of 344.24 g/mol, XLogP of 1.64, 3 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-bromo-3-methylanilino)-2-oxoethyl] N-(diaminomethylidene)carbamimidothioate is sourced from PubChem (CID 83083373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).