5-hexylsulfanyl-N-(2-methoxyethyl)-1,3,4-thiadiazole-2-carboxamide

C12H21N3O2S2 — CID 54488197

IUPAC5-hexylsulfanyl-N-(2-methoxyethyl)-1,3,4-thiadiazole-2-carboxamide
SMILESCCCCCCSc1nnc(C(=O)NCCOC)s1
InChIInChI=1S/C12H21N3O2S2/c1-3-4-5-6-9-18-12-15-14-11(19-12)10(16)13-7-8-17-2/h3-9H2,1-2H3,(H,13,16)
InChIKeyXTVWSPRTSLTCDG-UHFFFAOYSA-N
MW303.45 g/mol
LogP2.59
Rot. Bonds10

About 5-hexylsulfanyl-N-(2-methoxyethyl)-1,3,4-thiadiazole-2-carboxamide

5-hexylsulfanyl-N-(2-methoxyethyl)-1,3,4-thiadiazole-2-carboxamide (PubChem CID 54488197) has the molecular formula C12H21N3O2S2 and a molecular weight of 303.45 g/mol. Its IUPAC name is 5-hexylsulfanyl-N-(2-methoxyethyl)-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound Name5-hexylsulfanyl-N-(2-methoxyethyl)-1,3,4-thiadiazole-2-carboxamide
PubChem CID54488197
Molecular FormulaC12H21N3O2S2
Molecular Weight303.45 g/mol
Exact Mass303.11
IUPAC Name5-hexylsulfanyl-N-(2-methoxyethyl)-1,3,4-thiadiazole-2-carboxamide
SMILESCCCCCCSc1nnc(C(=O)NCCOC)s1
InChIInChI=1S/C12H21N3O2S2/c1-3-4-5-6-9-18-12-15-14-11(19-12)10(16)13-7-8-17-2/h3-9H2,1-2H3,(H,13,16)
InChIKeyXTVWSPRTSLTCDG-UHFFFAOYSA-N
XLogP2.59
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.45
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5-hexylsulfanyl-N-(2-methoxyethyl)-1,3,4-thiadiazole-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-hexylsulfanyl-N-(2-methoxyethyl)-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of 5-hexylsulfanyl-N-(2-methoxyethyl)-1,3,4-thiadiazole-2-carboxamide (CID 54488197) is 5-hexylsulfanyl-N-(2-methoxyethyl)-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for 5-hexylsulfanyl-N-(2-methoxyethyl)-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for 5-hexylsulfanyl-N-(2-methoxyethyl)-1,3,4-thiadiazole-2-carboxamide is CCCCCCSc1nnc(C(=O)NCCOC)s1.
What is the InChIKey of 5-hexylsulfanyl-N-(2-methoxyethyl)-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is XTVWSPRTSLTCDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O2S2/c1-3-4-5-6-9-18-12-15-14-11(19-12)10(16)13-7-8-17-2/h3-9H2,1-2H3,(H,13,16).
What are the key properties of 5-hexylsulfanyl-N-(2-methoxyethyl)-1,3,4-thiadiazole-2-carboxamide?
5-hexylsulfanyl-N-(2-methoxyethyl)-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 303.45 g/mol, XLogP of 2.59, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hexylsulfanyl-N-(2-methoxyethyl)-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 54488197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).