2-carbamimidamidoethyl carbamimidothioate;dihydrobromide

C4H13Br2N5S — CID 176518669

IUPAC2-carbamimidamidoethyl carbamimidothioate;dihydrobromide
SMILESBr.Br.[H]/N=C(\N)NCCS/C(N)=N/[H]
InChIInChI=1S/C4H11N5S.2BrH/c5-3(6)9-1-2-10-4(7)8;;/h1-2H2,(H3,7,8)(H4,5,6,9);2*1H
InChIKeyGPWJSTKHQMIXCA-UHFFFAOYSA-N
MW323.06 g/mol
LogP0.25
Rot. Bonds3

About 2-carbamimidamidoethyl carbamimidothioate;dihydrobromide

2-carbamimidamidoethyl carbamimidothioate;dihydrobromide (PubChem CID 176518669) has the molecular formula C4H13Br2N5S and a molecular weight of 323.06 g/mol. Its IUPAC name is 2-carbamimidamidoethyl carbamimidothioate;dihydrobromide.

Molecular Properties

Compound Name2-carbamimidamidoethyl carbamimidothioate;dihydrobromide
PubChem CID176518669
Molecular FormulaC4H13Br2N5S
Molecular Weight323.06 g/mol
Exact Mass320.93
IUPAC Name2-carbamimidamidoethyl carbamimidothioate;dihydrobromide
SMILESBr.Br.[H]/N=C(\N)NCCS/C(N)=N/[H]
InChIInChI=1S/C4H11N5S.2BrH/c5-3(6)9-1-2-10-4(7)8;;/h1-2H2,(H3,7,8)(H4,5,6,9);2*1H
InChIKeyGPWJSTKHQMIXCA-UHFFFAOYSA-N
XLogP0.25
TPSA111.77 Ų
H-Bond Donors5
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.06
LogP ≤ 50.25
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-carbamimidoylsulfanylethyl carbamimidothioate dibromide
CID 21236844
1-(9-carbamimidamidononyl)guanidine
CID 176533990
2-(2-hydroxyethoxy)ethyl carbamimidothioate
CID 65212281
2-methylsulfonylethyl carbamimidothioate
CID 3799956
3,4,4-trifluorobut-3-enyl carbamimidothioate;hydrobromide
CID 117062342
6-hydroxyhexyl carbamimidothioate
CID 15370310
1-[3-[3-(diaminomethylideneamino)propyltetrasulfanyl]propyl]guanidine
CID 176524133
2-carbamimidoylsulfanylethyl N-methylcarbamate
CID 39388413
2-(2H-azirin-2-yl)ethyl carbamimidothioate
CID 126757459
3-carbamimidoylsulfanylpropyl sulfite
CID 174735683
2-ethylsulfinylethyl carbamimidothioate
CID 2054872
4-(dimethylamino)butyl carbamimidothioate;dihydrobromide
CID 24836319

Frequently Asked Questions

What is the IUPAC name of 2-carbamimidamidoethyl carbamimidothioate;dihydrobromide?
The IUPAC name of 2-carbamimidamidoethyl carbamimidothioate;dihydrobromide (CID 176518669) is 2-carbamimidamidoethyl carbamimidothioate;dihydrobromide.
What is the SMILES notation for 2-carbamimidamidoethyl carbamimidothioate;dihydrobromide?
The canonical SMILES for 2-carbamimidamidoethyl carbamimidothioate;dihydrobromide is Br.Br.[H]/N=C(\N)NCCS/C(N)=N/[H].
What is the InChIKey of 2-carbamimidamidoethyl carbamimidothioate;dihydrobromide?
The InChIKey is GPWJSTKHQMIXCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H11N5S.2BrH/c5-3(6)9-1-2-10-4(7)8;;/h1-2H2,(H3,7,8)(H4,5,6,9);2*1H.
What are the key properties of 2-carbamimidamidoethyl carbamimidothioate;dihydrobromide?
2-carbamimidamidoethyl carbamimidothioate;dihydrobromide has a molecular weight of 323.06 g/mol, XLogP of 0.25, 3 rotatable bonds, 5 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-carbamimidamidoethyl carbamimidothioate;dihydrobromide is sourced from PubChem (CID 176518669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).