2-[7-(2-carbamimidoylsulfanylethyl)cyclododecyl]ethyl carbamimidothioate

C18H36N4S2 — CID 170227665

IUPAC2-[7-(2-carbamimidoylsulfanylethyl)cyclododecyl]ethyl carbamimidothioate
SMILES[H]/N=C(\N)SCCC1CCCCCC(CCS/C(N)=N/[H])CCCCC1
InChIInChI=1S/C18H36N4S2/c19-17(20)23-13-11-15-7-3-1-4-8-16(10-6-2-5-9-15)12-14-24-18(21)22/h15-16H,1-14H2,(H3,19,20)(H3,21,22)
InChIKeyUIHUUMOMEIRZIP-UHFFFAOYSA-N
MW372.65 g/mol
LogP5.17
Rot. Bonds6

About 2-[7-(2-carbamimidoylsulfanylethyl)cyclododecyl]ethyl carbamimidothioate

2-[7-(2-carbamimidoylsulfanylethyl)cyclododecyl]ethyl carbamimidothioate (PubChem CID 170227665) has the molecular formula C18H36N4S2 and a molecular weight of 372.65 g/mol. Its IUPAC name is 2-[7-(2-carbamimidoylsulfanylethyl)cyclododecyl]ethyl carbamimidothioate.

Molecular Properties

Compound Name2-[7-(2-carbamimidoylsulfanylethyl)cyclododecyl]ethyl carbamimidothioate
PubChem CID170227665
Molecular FormulaC18H36N4S2
Molecular Weight372.65 g/mol
Exact Mass372.24
IUPAC Name2-[7-(2-carbamimidoylsulfanylethyl)cyclododecyl]ethyl carbamimidothioate
SMILES[H]/N=C(\N)SCCC1CCCCCC(CCS/C(N)=N/[H])CCCCC1
InChIInChI=1S/C18H36N4S2/c19-17(20)23-13-11-15-7-3-1-4-8-16(10-6-2-5-9-15)12-14-24-18(21)22/h15-16H,1-14H2,(H3,19,20)(H3,21,22)
InChIKeyUIHUUMOMEIRZIP-UHFFFAOYSA-N
XLogP5.17
TPSA99.74 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.65
LogP ≤ 55.17
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-[7-(2-carbamimidoylsulfanylethyl)cyclododecyl]ethyl carbamimidothioate?
The IUPAC name of 2-[7-(2-carbamimidoylsulfanylethyl)cyclododecyl]ethyl carbamimidothioate (CID 170227665) is 2-[7-(2-carbamimidoylsulfanylethyl)cyclododecyl]ethyl carbamimidothioate.
What is the SMILES notation for 2-[7-(2-carbamimidoylsulfanylethyl)cyclododecyl]ethyl carbamimidothioate?
The canonical SMILES for 2-[7-(2-carbamimidoylsulfanylethyl)cyclododecyl]ethyl carbamimidothioate is [H]/N=C(\N)SCCC1CCCCCC(CCS/C(N)=N/[H])CCCCC1.
What is the InChIKey of 2-[7-(2-carbamimidoylsulfanylethyl)cyclododecyl]ethyl carbamimidothioate?
The InChIKey is UIHUUMOMEIRZIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36N4S2/c19-17(20)23-13-11-15-7-3-1-4-8-16(10-6-2-5-9-15)12-14-24-18(21)22/h15-16H,1-14H2,(H3,19,20)(H3,21,22).
What are the key properties of 2-[7-(2-carbamimidoylsulfanylethyl)cyclododecyl]ethyl carbamimidothioate?
2-[7-(2-carbamimidoylsulfanylethyl)cyclododecyl]ethyl carbamimidothioate has a molecular weight of 372.65 g/mol, XLogP of 5.17, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-(2-carbamimidoylsulfanylethyl)cyclododecyl]ethyl carbamimidothioate is sourced from PubChem (CID 170227665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).