2-[5-(2-carbamimidoylsulfanylethyl)cyclononyl]ethyl carbamimidothioate

C15H30N4S2 — CID 170226953

IUPAC2-[5-(2-carbamimidoylsulfanylethyl)cyclononyl]ethyl carbamimidothioate
SMILES[H]/N=C(\N)SCCC1CCCCC(CCS/C(N)=N/[H])CCC1
InChIInChI=1S/C15H30N4S2/c16-14(17)20-10-8-12-4-1-2-5-13(7-3-6-12)9-11-21-15(18)19/h12-13H,1-11H2,(H3,16,17)(H3,18,19)
InChIKeyUGTGFQBTTXHEQL-UHFFFAOYSA-N
MW330.57 g/mol
LogP4.00
Rot. Bonds6

About 2-[5-(2-carbamimidoylsulfanylethyl)cyclononyl]ethyl carbamimidothioate

2-[5-(2-carbamimidoylsulfanylethyl)cyclononyl]ethyl carbamimidothioate (PubChem CID 170226953) has the molecular formula C15H30N4S2 and a molecular weight of 330.57 g/mol. Its IUPAC name is 2-[5-(2-carbamimidoylsulfanylethyl)cyclononyl]ethyl carbamimidothioate.

Molecular Properties

Compound Name2-[5-(2-carbamimidoylsulfanylethyl)cyclononyl]ethyl carbamimidothioate
PubChem CID170226953
Molecular FormulaC15H30N4S2
Molecular Weight330.57 g/mol
Exact Mass330.19
IUPAC Name2-[5-(2-carbamimidoylsulfanylethyl)cyclononyl]ethyl carbamimidothioate
SMILES[H]/N=C(\N)SCCC1CCCCC(CCS/C(N)=N/[H])CCC1
InChIInChI=1S/C15H30N4S2/c16-14(17)20-10-8-12-4-1-2-5-13(7-3-6-12)9-11-21-15(18)19/h12-13H,1-11H2,(H3,16,17)(H3,18,19)
InChIKeyUGTGFQBTTXHEQL-UHFFFAOYSA-N
XLogP4.00
TPSA99.74 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.57
LogP ≤ 54.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-[5-(2-carbamimidoylsulfanylethyl)cyclononyl]ethyl carbamimidothioate?
The IUPAC name of 2-[5-(2-carbamimidoylsulfanylethyl)cyclononyl]ethyl carbamimidothioate (CID 170226953) is 2-[5-(2-carbamimidoylsulfanylethyl)cyclononyl]ethyl carbamimidothioate.
What is the SMILES notation for 2-[5-(2-carbamimidoylsulfanylethyl)cyclononyl]ethyl carbamimidothioate?
The canonical SMILES for 2-[5-(2-carbamimidoylsulfanylethyl)cyclononyl]ethyl carbamimidothioate is [H]/N=C(\N)SCCC1CCCCC(CCS/C(N)=N/[H])CCC1.
What is the InChIKey of 2-[5-(2-carbamimidoylsulfanylethyl)cyclononyl]ethyl carbamimidothioate?
The InChIKey is UGTGFQBTTXHEQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30N4S2/c16-14(17)20-10-8-12-4-1-2-5-13(7-3-6-12)9-11-21-15(18)19/h12-13H,1-11H2,(H3,16,17)(H3,18,19).
What are the key properties of 2-[5-(2-carbamimidoylsulfanylethyl)cyclononyl]ethyl carbamimidothioate?
2-[5-(2-carbamimidoylsulfanylethyl)cyclononyl]ethyl carbamimidothioate has a molecular weight of 330.57 g/mol, XLogP of 4.00, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(2-carbamimidoylsulfanylethyl)cyclononyl]ethyl carbamimidothioate is sourced from PubChem (CID 170226953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).