N-octyl-1,2,5-thiadiazole-3-carboxamide

C11H19N3OS — CID 4654427

IUPACN-octyl-1,2,5-thiadiazole-3-carboxamide
SMILESCCCCCCCCNC(=O)c1cnsn1
InChIInChI=1S/C11H19N3OS/c1-2-3-4-5-6-7-8-12-11(15)10-9-13-16-14-10/h9H,2-8H2,1H3,(H,12,15)
InChIKeySJCVJVMPZCPLGS-UHFFFAOYSA-N
MW241.36 g/mol
LogP2.63
Rot. Bonds8

About N-octyl-1,2,5-thiadiazole-3-carboxamide

N-octyl-1,2,5-thiadiazole-3-carboxamide (PubChem CID 4654427) has the molecular formula C11H19N3OS and a molecular weight of 241.36 g/mol. Its IUPAC name is N-octyl-1,2,5-thiadiazole-3-carboxamide.

Molecular Properties

Compound NameN-octyl-1,2,5-thiadiazole-3-carboxamide
PubChem CID4654427
Molecular FormulaC11H19N3OS
Molecular Weight241.36 g/mol
Exact Mass241.12
IUPAC NameN-octyl-1,2,5-thiadiazole-3-carboxamide
SMILESCCCCCCCCNC(=O)c1cnsn1
InChIInChI=1S/C11H19N3OS/c1-2-3-4-5-6-7-8-12-11(15)10-9-13-16-14-10/h9H,2-8H2,1H3,(H,12,15)
InChIKeySJCVJVMPZCPLGS-UHFFFAOYSA-N
XLogP2.63
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.36
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-octyl-1,2,5-thiadiazole-3-carboxamide?
The IUPAC name of N-octyl-1,2,5-thiadiazole-3-carboxamide (CID 4654427) is N-octyl-1,2,5-thiadiazole-3-carboxamide.
What is the SMILES notation for N-octyl-1,2,5-thiadiazole-3-carboxamide?
The canonical SMILES for N-octyl-1,2,5-thiadiazole-3-carboxamide is CCCCCCCCNC(=O)c1cnsn1.
What is the InChIKey of N-octyl-1,2,5-thiadiazole-3-carboxamide?
The InChIKey is SJCVJVMPZCPLGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3OS/c1-2-3-4-5-6-7-8-12-11(15)10-9-13-16-14-10/h9H,2-8H2,1H3,(H,12,15).
What are the key properties of N-octyl-1,2,5-thiadiazole-3-carboxamide?
N-octyl-1,2,5-thiadiazole-3-carboxamide has a molecular weight of 241.36 g/mol, XLogP of 2.63, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-octyl-1,2,5-thiadiazole-3-carboxamide is sourced from PubChem (CID 4654427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).