2-aminoethyl carbamimidothioate;hydron;dibromide

C3H11Br2N3S — CID 71774341

IUPAC2-aminoethyl carbamimidothioate;hydron;dibromide
SMILES[Br-].[Br-].[H+].[H+].[H]/N=C(\N)SCCN
InChIInChI=1S/C3H9N3S.2BrH/c4-1-2-7-3(5)6;;/h1-2,4H2,(H3,5,6);2*1H
InChIKeyXDVMCVGTDUKDHL-UHFFFAOYSA-N
MW281.02 g/mol
LogP-6.20
Rot. Bonds2

About 2-aminoethyl carbamimidothioate;hydron;dibromide

2-aminoethyl carbamimidothioate;hydron;dibromide (PubChem CID 71774341) has the molecular formula C3H11Br2N3S and a molecular weight of 281.02 g/mol. Its IUPAC name is 2-aminoethyl carbamimidothioate;hydron;dibromide.

Molecular Properties

Compound Name2-aminoethyl carbamimidothioate;hydron;dibromide
PubChem CID71774341
Molecular FormulaC3H11Br2N3S
Molecular Weight281.02 g/mol
Exact Mass278.90
IUPAC Name2-aminoethyl carbamimidothioate;hydron;dibromide
SMILES[Br-].[Br-].[H+].[H+].[H]/N=C(\N)SCCN
InChIInChI=1S/C3H9N3S.2BrH/c4-1-2-7-3(5)6;;/h1-2,4H2,(H3,5,6);2*1H
InChIKeyXDVMCVGTDUKDHL-UHFFFAOYSA-N
XLogP-6.20
TPSA75.89 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.02
LogP ≤ 5-6.20
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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Frequently Asked Questions

What is the IUPAC name of 2-aminoethyl carbamimidothioate;hydron;dibromide?
The IUPAC name of 2-aminoethyl carbamimidothioate;hydron;dibromide (CID 71774341) is 2-aminoethyl carbamimidothioate;hydron;dibromide.
What is the SMILES notation for 2-aminoethyl carbamimidothioate;hydron;dibromide?
The canonical SMILES for 2-aminoethyl carbamimidothioate;hydron;dibromide is [Br-].[Br-].[H+].[H+].[H]/N=C(\N)SCCN.
What is the InChIKey of 2-aminoethyl carbamimidothioate;hydron;dibromide?
The InChIKey is XDVMCVGTDUKDHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H9N3S.2BrH/c4-1-2-7-3(5)6;;/h1-2,4H2,(H3,5,6);2*1H.
What are the key properties of 2-aminoethyl carbamimidothioate;hydron;dibromide?
2-aminoethyl carbamimidothioate;hydron;dibromide has a molecular weight of 281.02 g/mol, XLogP of -6.20, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminoethyl carbamimidothioate;hydron;dibromide is sourced from PubChem (CID 71774341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).