2-carbamimidoylsulfanylethyl carbamimidothioate dibromide

C4H10Br2N4S2-2 — CID 21236844

IUPAC2-carbamimidoylsulfanylethyl carbamimidothioate dibromide
SMILES[Br-].[Br-].[H]/N=C(\N)SCCS/C(N)=N/[H]
InChIInChI=1S/C4H10N4S2.2BrH/c5-3(6)9-1-2-10-4(7)8;;/h1-2H2,(H3,5,6)(H3,7,8);2*1H/p-2
InChIKeyVABTXEYLYWGJRB-UHFFFAOYSA-L
MW338.09 g/mol
LogP-5.75
Rot. Bonds3

About 2-carbamimidoylsulfanylethyl carbamimidothioate dibromide

2-carbamimidoylsulfanylethyl carbamimidothioate dibromide (PubChem CID 21236844) has the molecular formula C4H10Br2N4S2-2 and a molecular weight of 338.09 g/mol. Its IUPAC name is 2-carbamimidoylsulfanylethyl carbamimidothioate dibromide.

Molecular Properties

Compound Name2-carbamimidoylsulfanylethyl carbamimidothioate dibromide
PubChem CID21236844
Molecular FormulaC4H10Br2N4S2-2
Molecular Weight338.09 g/mol
Exact Mass335.87
IUPAC Name2-carbamimidoylsulfanylethyl carbamimidothioate dibromide
SMILES[Br-].[Br-].[H]/N=C(\N)SCCS/C(N)=N/[H]
InChIInChI=1S/C4H10N4S2.2BrH/c5-3(6)9-1-2-10-4(7)8;;/h1-2H2,(H3,5,6)(H3,7,8);2*1H/p-2
InChIKeyVABTXEYLYWGJRB-UHFFFAOYSA-L
XLogP-5.75
TPSA99.74 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.09
LogP ≤ 5-5.75
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-carbamimidoylsulfanylethyl carbamimidothioate dibromide?
The IUPAC name of 2-carbamimidoylsulfanylethyl carbamimidothioate dibromide (CID 21236844) is 2-carbamimidoylsulfanylethyl carbamimidothioate dibromide.
What is the SMILES notation for 2-carbamimidoylsulfanylethyl carbamimidothioate dibromide?
The canonical SMILES for 2-carbamimidoylsulfanylethyl carbamimidothioate dibromide is [Br-].[Br-].[H]/N=C(\N)SCCS/C(N)=N/[H].
What is the InChIKey of 2-carbamimidoylsulfanylethyl carbamimidothioate dibromide?
The InChIKey is VABTXEYLYWGJRB-UHFFFAOYSA-L. The full InChI is InChI=1S/C4H10N4S2.2BrH/c5-3(6)9-1-2-10-4(7)8;;/h1-2H2,(H3,5,6)(H3,7,8);2*1H/p-2.
What are the key properties of 2-carbamimidoylsulfanylethyl carbamimidothioate dibromide?
2-carbamimidoylsulfanylethyl carbamimidothioate dibromide has a molecular weight of 338.09 g/mol, XLogP of -5.75, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-carbamimidoylsulfanylethyl carbamimidothioate dibromide is sourced from PubChem (CID 21236844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).