2-(2-aminoethylamino)ethyl carbamimidothioate;dihydrobromide

C5H16Br2N4S — CID 3062982

IUPAC2-(2-aminoethylamino)ethyl carbamimidothioate;dihydrobromide
SMILESBr.Br.[H]/N=C(\N)SCCNCCN
InChIInChI=1S/C5H14N4S.2BrH/c6-1-2-9-3-4-10-5(7)8;;/h9H,1-4,6H2,(H3,7,8);2*1H
InChIKeyYSYQIAKHQVBMNQ-UHFFFAOYSA-N
MW324.09 g/mol
LogP0.32
Rot. Bonds5

About 2-(2-aminoethylamino)ethyl carbamimidothioate;dihydrobromide

2-(2-aminoethylamino)ethyl carbamimidothioate;dihydrobromide (PubChem CID 3062982) has the molecular formula C5H16Br2N4S and a molecular weight of 324.09 g/mol. Its IUPAC name is 2-(2-aminoethylamino)ethyl carbamimidothioate;dihydrobromide.

Molecular Properties

Compound Name2-(2-aminoethylamino)ethyl carbamimidothioate;dihydrobromide
PubChem CID3062982
Molecular FormulaC5H16Br2N4S
Molecular Weight324.09 g/mol
Exact Mass321.95
IUPAC Name2-(2-aminoethylamino)ethyl carbamimidothioate;dihydrobromide
SMILESBr.Br.[H]/N=C(\N)SCCNCCN
InChIInChI=1S/C5H14N4S.2BrH/c6-1-2-9-3-4-10-5(7)8;;/h9H,1-4,6H2,(H3,7,8);2*1H
InChIKeyYSYQIAKHQVBMNQ-UHFFFAOYSA-N
XLogP0.32
TPSA87.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.09
LogP ≤ 50.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of 2-(2-aminoethylamino)ethyl carbamimidothioate;dihydrobromide?
The IUPAC name of 2-(2-aminoethylamino)ethyl carbamimidothioate;dihydrobromide (CID 3062982) is 2-(2-aminoethylamino)ethyl carbamimidothioate;dihydrobromide.
What is the SMILES notation for 2-(2-aminoethylamino)ethyl carbamimidothioate;dihydrobromide?
The canonical SMILES for 2-(2-aminoethylamino)ethyl carbamimidothioate;dihydrobromide is Br.Br.[H]/N=C(\N)SCCNCCN.
What is the InChIKey of 2-(2-aminoethylamino)ethyl carbamimidothioate;dihydrobromide?
The InChIKey is YSYQIAKHQVBMNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H14N4S.2BrH/c6-1-2-9-3-4-10-5(7)8;;/h9H,1-4,6H2,(H3,7,8);2*1H.
What are the key properties of 2-(2-aminoethylamino)ethyl carbamimidothioate;dihydrobromide?
2-(2-aminoethylamino)ethyl carbamimidothioate;dihydrobromide has a molecular weight of 324.09 g/mol, XLogP of 0.32, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-aminoethylamino)ethyl carbamimidothioate;dihydrobromide is sourced from PubChem (CID 3062982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).