1-oxido-4-[2-[[5-(piperidin-1-ylmethyl)thiophen-3-yl]methylsulfanyl]ethylimino]-1,2,5-thiadiazol-1-ium-3-amine

C15H23N5OS3 — CID 173412565

IUPAC1-oxido-4-[2-[[5-(piperidin-1-ylmethyl)thiophen-3-yl]methylsulfanyl]ethylimino]-1,2,5-thiadiazol-1-ium-3-amine
SMILESNc1n[s+]([O-])[nH]/c1=N\CCSCc1csc(CN2CCCCC2)c1
InChIInChI=1S/C15H23N5OS3/c16-14-15(19-24(21)18-14)17-4-7-22-10-12-8-13(23-11-12)9-20-5-2-1-3-6-20/h8,11H,1-7,9-10H2,(H2,16,18)(H,17,19)
InChIKeyARWHGIMAJQSHHF-UHFFFAOYSA-N
MW385.58 g/mol
LogP2.60
Rot. Bonds7

About 1-oxido-4-[2-[[5-(piperidin-1-ylmethyl)thiophen-3-yl]methylsulfanyl]ethylimino]-1,2,5-thiadiazol-1-ium-3-amine

1-oxido-4-[2-[[5-(piperidin-1-ylmethyl)thiophen-3-yl]methylsulfanyl]ethylimino]-1,2,5-thiadiazol-1-ium-3-amine (PubChem CID 173412565) has the molecular formula C15H23N5OS3 and a molecular weight of 385.58 g/mol. Its IUPAC name is 1-oxido-4-[2-[[5-(piperidin-1-ylmethyl)thiophen-3-yl]methylsulfanyl]ethylimino]-1,2,5-thiadiazol-1-ium-3-amine.

Molecular Properties

Compound Name1-oxido-4-[2-[[5-(piperidin-1-ylmethyl)thiophen-3-yl]methylsulfanyl]ethylimino]-1,2,5-thiadiazol-1-ium-3-amine
PubChem CID173412565
Molecular FormulaC15H23N5OS3
Molecular Weight385.58 g/mol
Exact Mass385.11
IUPAC Name1-oxido-4-[2-[[5-(piperidin-1-ylmethyl)thiophen-3-yl]methylsulfanyl]ethylimino]-1,2,5-thiadiazol-1-ium-3-amine
SMILESNc1n[s+]([O-])[nH]/c1=N\CCSCc1csc(CN2CCCCC2)c1
InChIInChI=1S/C15H23N5OS3/c16-14-15(19-24(21)18-14)17-4-7-22-10-12-8-13(23-11-12)9-20-5-2-1-3-6-20/h8,11H,1-7,9-10H2,(H2,16,18)(H,17,19)
InChIKeyARWHGIMAJQSHHF-UHFFFAOYSA-N
XLogP2.60
TPSA93.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.58
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-oxido-4-[2-[[5-(piperidin-1-ylmethyl)thiophen-3-yl]methylsulfanyl]ethylimino]-1,2,5-thiadiazol-1-ium-3-amine?
The IUPAC name of 1-oxido-4-[2-[[5-(piperidin-1-ylmethyl)thiophen-3-yl]methylsulfanyl]ethylimino]-1,2,5-thiadiazol-1-ium-3-amine (CID 173412565) is 1-oxido-4-[2-[[5-(piperidin-1-ylmethyl)thiophen-3-yl]methylsulfanyl]ethylimino]-1,2,5-thiadiazol-1-ium-3-amine.
What is the SMILES notation for 1-oxido-4-[2-[[5-(piperidin-1-ylmethyl)thiophen-3-yl]methylsulfanyl]ethylimino]-1,2,5-thiadiazol-1-ium-3-amine?
The canonical SMILES for 1-oxido-4-[2-[[5-(piperidin-1-ylmethyl)thiophen-3-yl]methylsulfanyl]ethylimino]-1,2,5-thiadiazol-1-ium-3-amine is Nc1n[s+]([O-])[nH]/c1=N\CCSCc1csc(CN2CCCCC2)c1.
What is the InChIKey of 1-oxido-4-[2-[[5-(piperidin-1-ylmethyl)thiophen-3-yl]methylsulfanyl]ethylimino]-1,2,5-thiadiazol-1-ium-3-amine?
The InChIKey is ARWHGIMAJQSHHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N5OS3/c16-14-15(19-24(21)18-14)17-4-7-22-10-12-8-13(23-11-12)9-20-5-2-1-3-6-20/h8,11H,1-7,9-10H2,(H2,16,18)(H,17,19).
What are the key properties of 1-oxido-4-[2-[[5-(piperidin-1-ylmethyl)thiophen-3-yl]methylsulfanyl]ethylimino]-1,2,5-thiadiazol-1-ium-3-amine?
1-oxido-4-[2-[[5-(piperidin-1-ylmethyl)thiophen-3-yl]methylsulfanyl]ethylimino]-1,2,5-thiadiazol-1-ium-3-amine has a molecular weight of 385.58 g/mol, XLogP of 2.60, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-oxido-4-[2-[[5-(piperidin-1-ylmethyl)thiophen-3-yl]methylsulfanyl]ethylimino]-1,2,5-thiadiazol-1-ium-3-amine is sourced from PubChem (CID 173412565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).