(E)-3-carbamimidoylsulfanylprop-2-enoic acid;hydrobromide

C4H7BrN2O2S — CID 167713305

IUPAC(E)-3-carbamimidoylsulfanylprop-2-enoic acid;hydrobromide
SMILESBr.[H]/N=C(\N)S/C=C/C(=O)O
InChIInChI=1S/C4H6N2O2S.BrH/c5-4(6)9-2-1-3(7)8;/h1-2H,(H3,5,6)(H,7,8);1H/b2-1+;
InChIKeyDUYOALCKVWZLNY-TYYBGVCCSA-N
MW227.08 g/mol
LogP0.79
Rot. Bonds2

About (E)-3-carbamimidoylsulfanylprop-2-enoic acid;hydrobromide

(E)-3-carbamimidoylsulfanylprop-2-enoic acid;hydrobromide (PubChem CID 167713305) has the molecular formula C4H7BrN2O2S and a molecular weight of 227.08 g/mol. Its IUPAC name is (E)-3-carbamimidoylsulfanylprop-2-enoic acid;hydrobromide.

Molecular Properties

Compound Name(E)-3-carbamimidoylsulfanylprop-2-enoic acid;hydrobromide
PubChem CID167713305
Molecular FormulaC4H7BrN2O2S
Molecular Weight227.08 g/mol
Exact Mass225.94
IUPAC Name(E)-3-carbamimidoylsulfanylprop-2-enoic acid;hydrobromide
SMILESBr.[H]/N=C(\N)S/C=C/C(=O)O
InChIInChI=1S/C4H6N2O2S.BrH/c5-4(6)9-2-1-3(7)8;/h1-2H,(H3,5,6)(H,7,8);1H/b2-1+;
InChIKeyDUYOALCKVWZLNY-TYYBGVCCSA-N
XLogP0.79
TPSA87.17 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.08
LogP ≤ 50.79
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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[(E)-3-oxobut-1-enyl] carbamimidothioate
CID 12948459
[(Z)-3-oxo-3-phenylprop-1-enyl] carbamimidothioate
CID 12948452
2-ethylsulfonylethenyl carbamimidothioate
CID 2827191
(Z)-3-acetylsulfanylprop-2-enoic acid
CID 86746379
(Z)-4-carbamimidoyloxy-4-oxobut-2-enoic acid
CID 174781461
bis((E)-but-2-enedioic acid);hydrazine
CID 174490734
3-[amino(carbamimidoyl)amino]prop-2-enoic acid
CID 87517406
(E)-3-methylsulfanylprop-2-enoic acid
CID 6441475
formic acid;methyl carbamimidothioate
CID 174666665
4-amino-4-oxobut-2-enoic acid;azane
CID 173246306
(Z)-4-amino-4-oxobut-2-enoic acid;hydrate
CID 88673032
(Z)-but-2-enedioic acid;2-sulfamoylpropanimidamide
CID 87984982

Frequently Asked Questions

What is the IUPAC name of (E)-3-carbamimidoylsulfanylprop-2-enoic acid;hydrobromide?
The IUPAC name of (E)-3-carbamimidoylsulfanylprop-2-enoic acid;hydrobromide (CID 167713305) is (E)-3-carbamimidoylsulfanylprop-2-enoic acid;hydrobromide.
What is the SMILES notation for (E)-3-carbamimidoylsulfanylprop-2-enoic acid;hydrobromide?
The canonical SMILES for (E)-3-carbamimidoylsulfanylprop-2-enoic acid;hydrobromide is Br.[H]/N=C(\N)S/C=C/C(=O)O.
What is the InChIKey of (E)-3-carbamimidoylsulfanylprop-2-enoic acid;hydrobromide?
The InChIKey is DUYOALCKVWZLNY-TYYBGVCCSA-N. The full InChI is InChI=1S/C4H6N2O2S.BrH/c5-4(6)9-2-1-3(7)8;/h1-2H,(H3,5,6)(H,7,8);1H/b2-1+;.
What are the key properties of (E)-3-carbamimidoylsulfanylprop-2-enoic acid;hydrobromide?
(E)-3-carbamimidoylsulfanylprop-2-enoic acid;hydrobromide has a molecular weight of 227.08 g/mol, XLogP of 0.79, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-carbamimidoylsulfanylprop-2-enoic acid;hydrobromide is sourced from PubChem (CID 167713305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).