2-(N'-methylcarbamimidoyl)sulfanylethyl N'-methylcarbamimidothioate;hydrobromide

C6H15BrN4S2 — CID 54611763

IUPAC2-(N'-methylcarbamimidoyl)sulfanylethyl N'-methylcarbamimidothioate;hydrobromide
SMILESBr.C/N=C(\N)SCCS/C(N)=N/C
InChIInChI=1S/C6H14N4S2.BrH/c1-9-5(7)11-3-4-12-6(8)10-2;/h3-4H2,1-2H3,(H2,7,9)(H2,8,10);1H
InChIKeyLJPNSZSCBNRPBY-UHFFFAOYSA-N
MW287.25 g/mol
LogP0.92
Rot. Bonds3

About 2-(N'-methylcarbamimidoyl)sulfanylethyl N'-methylcarbamimidothioate;hydrobromide

2-(N'-methylcarbamimidoyl)sulfanylethyl N'-methylcarbamimidothioate;hydrobromide (PubChem CID 54611763) has the molecular formula C6H15BrN4S2 and a molecular weight of 287.25 g/mol. Its IUPAC name is 2-(N'-methylcarbamimidoyl)sulfanylethyl N'-methylcarbamimidothioate;hydrobromide.

Molecular Properties

Compound Name2-(N'-methylcarbamimidoyl)sulfanylethyl N'-methylcarbamimidothioate;hydrobromide
PubChem CID54611763
Molecular FormulaC6H15BrN4S2
Molecular Weight287.25 g/mol
Exact Mass285.99
IUPAC Name2-(N'-methylcarbamimidoyl)sulfanylethyl N'-methylcarbamimidothioate;hydrobromide
SMILESBr.C/N=C(\N)SCCS/C(N)=N/C
InChIInChI=1S/C6H14N4S2.BrH/c1-9-5(7)11-3-4-12-6(8)10-2;/h3-4H2,1-2H3,(H2,7,9)(H2,8,10);1H
InChIKeyLJPNSZSCBNRPBY-UHFFFAOYSA-N
XLogP0.92
TPSA76.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.25
LogP ≤ 50.92
H-Bond Donors ≤ 52
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-(N'-methylcarbamimidoyl)sulfanylethyl N'-methylcarbamimidothioate;hydrobromide?
The IUPAC name of 2-(N'-methylcarbamimidoyl)sulfanylethyl N'-methylcarbamimidothioate;hydrobromide (CID 54611763) is 2-(N'-methylcarbamimidoyl)sulfanylethyl N'-methylcarbamimidothioate;hydrobromide.
What is the SMILES notation for 2-(N'-methylcarbamimidoyl)sulfanylethyl N'-methylcarbamimidothioate;hydrobromide?
The canonical SMILES for 2-(N'-methylcarbamimidoyl)sulfanylethyl N'-methylcarbamimidothioate;hydrobromide is Br.C/N=C(\N)SCCS/C(N)=N/C.
What is the InChIKey of 2-(N'-methylcarbamimidoyl)sulfanylethyl N'-methylcarbamimidothioate;hydrobromide?
The InChIKey is LJPNSZSCBNRPBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14N4S2.BrH/c1-9-5(7)11-3-4-12-6(8)10-2;/h3-4H2,1-2H3,(H2,7,9)(H2,8,10);1H.
What are the key properties of 2-(N'-methylcarbamimidoyl)sulfanylethyl N'-methylcarbamimidothioate;hydrobromide?
2-(N'-methylcarbamimidoyl)sulfanylethyl N'-methylcarbamimidothioate;hydrobromide has a molecular weight of 287.25 g/mol, XLogP of 0.92, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N'-methylcarbamimidoyl)sulfanylethyl N'-methylcarbamimidothioate;hydrobromide is sourced from PubChem (CID 54611763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).