2-acetamidoethyl carbamimidothioate;dihydrobromide

C5H13Br2N3OS — CID 3062952

IUPAC2-acetamidoethyl carbamimidothioate;dihydrobromide
SMILESBr.Br.[H]/N=C(\N)SCCNC(C)=O
InChIInChI=1S/C5H11N3OS.2BrH/c1-4(9)8-2-3-10-5(6)7;;/h2-3H2,1H3,(H3,6,7)(H,8,9);2*1H
InChIKeyJKECSQQISISPDT-UHFFFAOYSA-N
MW323.05 g/mol
LogP0.90
Rot. Bonds3

About 2-acetamidoethyl carbamimidothioate;dihydrobromide

2-acetamidoethyl carbamimidothioate;dihydrobromide (PubChem CID 3062952) has the molecular formula C5H13Br2N3OS and a molecular weight of 323.05 g/mol. Its IUPAC name is 2-acetamidoethyl carbamimidothioate;dihydrobromide.

Molecular Properties

Compound Name2-acetamidoethyl carbamimidothioate;dihydrobromide
PubChem CID3062952
Molecular FormulaC5H13Br2N3OS
Molecular Weight323.05 g/mol
Exact Mass320.91
IUPAC Name2-acetamidoethyl carbamimidothioate;dihydrobromide
SMILESBr.Br.[H]/N=C(\N)SCCNC(C)=O
InChIInChI=1S/C5H11N3OS.2BrH/c1-4(9)8-2-3-10-5(6)7;;/h2-3H2,1H3,(H3,6,7)(H,8,9);2*1H
InChIKeyJKECSQQISISPDT-UHFFFAOYSA-N
XLogP0.90
TPSA78.97 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.05
LogP ≤ 50.90
H-Bond Donors ≤ 53
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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Frequently Asked Questions

What is the IUPAC name of 2-acetamidoethyl carbamimidothioate;dihydrobromide?
The IUPAC name of 2-acetamidoethyl carbamimidothioate;dihydrobromide (CID 3062952) is 2-acetamidoethyl carbamimidothioate;dihydrobromide.
What is the SMILES notation for 2-acetamidoethyl carbamimidothioate;dihydrobromide?
The canonical SMILES for 2-acetamidoethyl carbamimidothioate;dihydrobromide is Br.Br.[H]/N=C(\N)SCCNC(C)=O.
What is the InChIKey of 2-acetamidoethyl carbamimidothioate;dihydrobromide?
The InChIKey is JKECSQQISISPDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11N3OS.2BrH/c1-4(9)8-2-3-10-5(6)7;;/h2-3H2,1H3,(H3,6,7)(H,8,9);2*1H.
What are the key properties of 2-acetamidoethyl carbamimidothioate;dihydrobromide?
2-acetamidoethyl carbamimidothioate;dihydrobromide has a molecular weight of 323.05 g/mol, XLogP of 0.90, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamidoethyl carbamimidothioate;dihydrobromide is sourced from PubChem (CID 3062952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).