3-[3-(2-carbamimidoylsulfanylethyl)cyclobutyl]propyl carbamimidothioate

C11H22N4S2 — CID 170226338

IUPAC3-[3-(2-carbamimidoylsulfanylethyl)cyclobutyl]propyl carbamimidothioate
SMILES[H]/N=C(\N)SCCCC1CC(CCS/C(N)=N/[H])C1
InChIInChI=1S/C11H22N4S2/c12-10(13)16-4-1-2-8-6-9(7-8)3-5-17-11(14)15/h8-9H,1-7H2,(H3,12,13)(H3,14,15)
InChIKeyRXDYKGJEKOCIMM-UHFFFAOYSA-N
MW274.46 g/mol
LogP2.44
Rot. Bonds7

About 3-[3-(2-carbamimidoylsulfanylethyl)cyclobutyl]propyl carbamimidothioate

3-[3-(2-carbamimidoylsulfanylethyl)cyclobutyl]propyl carbamimidothioate (PubChem CID 170226338) has the molecular formula C11H22N4S2 and a molecular weight of 274.46 g/mol. Its IUPAC name is 3-[3-(2-carbamimidoylsulfanylethyl)cyclobutyl]propyl carbamimidothioate.

Molecular Properties

Compound Name3-[3-(2-carbamimidoylsulfanylethyl)cyclobutyl]propyl carbamimidothioate
PubChem CID170226338
Molecular FormulaC11H22N4S2
Molecular Weight274.46 g/mol
Exact Mass274.13
IUPAC Name3-[3-(2-carbamimidoylsulfanylethyl)cyclobutyl]propyl carbamimidothioate
SMILES[H]/N=C(\N)SCCCC1CC(CCS/C(N)=N/[H])C1
InChIInChI=1S/C11H22N4S2/c12-10(13)16-4-1-2-8-6-9(7-8)3-5-17-11(14)15/h8-9H,1-7H2,(H3,12,13)(H3,14,15)
InChIKeyRXDYKGJEKOCIMM-UHFFFAOYSA-N
XLogP2.44
TPSA99.74 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.46
LogP ≤ 52.44
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 3-[3-(2-carbamimidoylsulfanylethyl)cyclobutyl]propyl carbamimidothioate?
The IUPAC name of 3-[3-(2-carbamimidoylsulfanylethyl)cyclobutyl]propyl carbamimidothioate (CID 170226338) is 3-[3-(2-carbamimidoylsulfanylethyl)cyclobutyl]propyl carbamimidothioate.
What is the SMILES notation for 3-[3-(2-carbamimidoylsulfanylethyl)cyclobutyl]propyl carbamimidothioate?
The canonical SMILES for 3-[3-(2-carbamimidoylsulfanylethyl)cyclobutyl]propyl carbamimidothioate is [H]/N=C(\N)SCCCC1CC(CCS/C(N)=N/[H])C1.
What is the InChIKey of 3-[3-(2-carbamimidoylsulfanylethyl)cyclobutyl]propyl carbamimidothioate?
The InChIKey is RXDYKGJEKOCIMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N4S2/c12-10(13)16-4-1-2-8-6-9(7-8)3-5-17-11(14)15/h8-9H,1-7H2,(H3,12,13)(H3,14,15).
What are the key properties of 3-[3-(2-carbamimidoylsulfanylethyl)cyclobutyl]propyl carbamimidothioate?
3-[3-(2-carbamimidoylsulfanylethyl)cyclobutyl]propyl carbamimidothioate has a molecular weight of 274.46 g/mol, XLogP of 2.44, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-carbamimidoylsulfanylethyl)cyclobutyl]propyl carbamimidothioate is sourced from PubChem (CID 170226338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).