4-carbamimidoylsulfanylpentyl carbamimidothioate;hydrobromide

C7H17BrN4S2 — CID 54611773

IUPAC4-carbamimidoylsulfanylpentyl carbamimidothioate;hydrobromide
SMILESBr.[H]/N=C(\N)SCCCC(C)S/C(N)=N/[H]
InChIInChI=1S/C7H16N4S2.BrH/c1-5(13-7(10)11)3-2-4-12-6(8)9;/h5H,2-4H2,1H3,(H3,8,9)(H3,10,11);1H
InChIKeyAOUALUPIASOAQG-UHFFFAOYSA-N
MW301.28 g/mol
LogP1.99
Rot. Bonds5

About 4-carbamimidoylsulfanylpentyl carbamimidothioate;hydrobromide

4-carbamimidoylsulfanylpentyl carbamimidothioate;hydrobromide (PubChem CID 54611773) has the molecular formula C7H17BrN4S2 and a molecular weight of 301.28 g/mol. Its IUPAC name is 4-carbamimidoylsulfanylpentyl carbamimidothioate;hydrobromide.

Molecular Properties

Compound Name4-carbamimidoylsulfanylpentyl carbamimidothioate;hydrobromide
PubChem CID54611773
Molecular FormulaC7H17BrN4S2
Molecular Weight301.28 g/mol
Exact Mass300.01
IUPAC Name4-carbamimidoylsulfanylpentyl carbamimidothioate;hydrobromide
SMILESBr.[H]/N=C(\N)SCCCC(C)S/C(N)=N/[H]
InChIInChI=1S/C7H16N4S2.BrH/c1-5(13-7(10)11)3-2-4-12-6(8)9;/h5H,2-4H2,1H3,(H3,8,9)(H3,10,11);1H
InChIKeyAOUALUPIASOAQG-UHFFFAOYSA-N
XLogP1.99
TPSA99.74 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.28
LogP ≤ 51.99
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 4-carbamimidoylsulfanylpentyl carbamimidothioate;hydrobromide?
The IUPAC name of 4-carbamimidoylsulfanylpentyl carbamimidothioate;hydrobromide (CID 54611773) is 4-carbamimidoylsulfanylpentyl carbamimidothioate;hydrobromide.
What is the SMILES notation for 4-carbamimidoylsulfanylpentyl carbamimidothioate;hydrobromide?
The canonical SMILES for 4-carbamimidoylsulfanylpentyl carbamimidothioate;hydrobromide is Br.[H]/N=C(\N)SCCCC(C)S/C(N)=N/[H].
What is the InChIKey of 4-carbamimidoylsulfanylpentyl carbamimidothioate;hydrobromide?
The InChIKey is AOUALUPIASOAQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16N4S2.BrH/c1-5(13-7(10)11)3-2-4-12-6(8)9;/h5H,2-4H2,1H3,(H3,8,9)(H3,10,11);1H.
What are the key properties of 4-carbamimidoylsulfanylpentyl carbamimidothioate;hydrobromide?
4-carbamimidoylsulfanylpentyl carbamimidothioate;hydrobromide has a molecular weight of 301.28 g/mol, XLogP of 1.99, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-carbamimidoylsulfanylpentyl carbamimidothioate;hydrobromide is sourced from PubChem (CID 54611773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).