2-(2-carbamimidoylsulfanylethylamino)ethyl carbamimidothioate

C6H15N5S2 — CID 3063347

IUPAC2-(2-carbamimidoylsulfanylethylamino)ethyl carbamimidothioate
SMILES[H]/N=C(\N)SCCNCCS/C(N)=N/[H]
InChIInChI=1S/C6H15N5S2/c7-5(8)12-3-1-11-2-4-13-6(9)10/h11H,1-4H2,(H3,7,8)(H3,9,10)
InChIKeyPVACGOUAIZNGQB-UHFFFAOYSA-N
MW221.35 g/mol
LogP-0.17
Rot. Bonds6

About 2-(2-carbamimidoylsulfanylethylamino)ethyl carbamimidothioate

2-(2-carbamimidoylsulfanylethylamino)ethyl carbamimidothioate (PubChem CID 3063347) has the molecular formula C6H15N5S2 and a molecular weight of 221.35 g/mol. Its IUPAC name is 2-(2-carbamimidoylsulfanylethylamino)ethyl carbamimidothioate.

Molecular Properties

Compound Name2-(2-carbamimidoylsulfanylethylamino)ethyl carbamimidothioate
PubChem CID3063347
Molecular FormulaC6H15N5S2
Molecular Weight221.35 g/mol
Exact Mass221.08
IUPAC Name2-(2-carbamimidoylsulfanylethylamino)ethyl carbamimidothioate
SMILES[H]/N=C(\N)SCCNCCS/C(N)=N/[H]
InChIInChI=1S/C6H15N5S2/c7-5(8)12-3-1-11-2-4-13-6(9)10/h11H,1-4H2,(H3,7,8)(H3,9,10)
InChIKeyPVACGOUAIZNGQB-UHFFFAOYSA-N
XLogP-0.17
TPSA111.77 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.35
LogP ≤ 5-0.17
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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-carbamimidoylsulfanylethylamino)ethyl carbamimidothioate?
The IUPAC name of 2-(2-carbamimidoylsulfanylethylamino)ethyl carbamimidothioate (CID 3063347) is 2-(2-carbamimidoylsulfanylethylamino)ethyl carbamimidothioate.
What is the SMILES notation for 2-(2-carbamimidoylsulfanylethylamino)ethyl carbamimidothioate?
The canonical SMILES for 2-(2-carbamimidoylsulfanylethylamino)ethyl carbamimidothioate is [H]/N=C(\N)SCCNCCS/C(N)=N/[H].
What is the InChIKey of 2-(2-carbamimidoylsulfanylethylamino)ethyl carbamimidothioate?
The InChIKey is PVACGOUAIZNGQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H15N5S2/c7-5(8)12-3-1-11-2-4-13-6(9)10/h11H,1-4H2,(H3,7,8)(H3,9,10).
What are the key properties of 2-(2-carbamimidoylsulfanylethylamino)ethyl carbamimidothioate?
2-(2-carbamimidoylsulfanylethylamino)ethyl carbamimidothioate has a molecular weight of 221.35 g/mol, XLogP of -0.17, 6 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-carbamimidoylsulfanylethylamino)ethyl carbamimidothioate is sourced from PubChem (CID 3063347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).