5-hexadecylsulfanyl-3H-1,3,4-thiadiazole-2-thione

C18H34N2S3 — CID 3635446

IUPAC5-hexadecylsulfanyl-3H-1,3,4-thiadiazole-2-thione
SMILESCCCCCCCCCCCCCCCCSc1n[nH]c(=S)s1
InChIInChI=1S/C18H34N2S3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-22-18-20-19-17(21)23-18/h2-16H2,1H3,(H,19,21)
InChIKeyVBEUZNRQQCFRHZ-UHFFFAOYSA-N
MW374.69 g/mol
LogP7.77
Rot. Bonds16

About 5-hexadecylsulfanyl-3H-1,3,4-thiadiazole-2-thione

5-hexadecylsulfanyl-3H-1,3,4-thiadiazole-2-thione (PubChem CID 3635446) has the molecular formula C18H34N2S3 and a molecular weight of 374.69 g/mol. Its IUPAC name is 5-hexadecylsulfanyl-3H-1,3,4-thiadiazole-2-thione.

Molecular Properties

Compound Name5-hexadecylsulfanyl-3H-1,3,4-thiadiazole-2-thione
PubChem CID3635446
Molecular FormulaC18H34N2S3
Molecular Weight374.69 g/mol
Exact Mass374.19
IUPAC Name5-hexadecylsulfanyl-3H-1,3,4-thiadiazole-2-thione
SMILESCCCCCCCCCCCCCCCCSc1n[nH]c(=S)s1
InChIInChI=1S/C18H34N2S3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-22-18-20-19-17(21)23-18/h2-16H2,1H3,(H,19,21)
InChIKeyVBEUZNRQQCFRHZ-UHFFFAOYSA-N
XLogP7.77
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.69
LogP ≤ 57.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-hexadecylsulfanyl-3H-1,3,4-thiadiazole-2-thione?
The IUPAC name of 5-hexadecylsulfanyl-3H-1,3,4-thiadiazole-2-thione (CID 3635446) is 5-hexadecylsulfanyl-3H-1,3,4-thiadiazole-2-thione.
What is the SMILES notation for 5-hexadecylsulfanyl-3H-1,3,4-thiadiazole-2-thione?
The canonical SMILES for 5-hexadecylsulfanyl-3H-1,3,4-thiadiazole-2-thione is CCCCCCCCCCCCCCCCSc1n[nH]c(=S)s1.
What is the InChIKey of 5-hexadecylsulfanyl-3H-1,3,4-thiadiazole-2-thione?
The InChIKey is VBEUZNRQQCFRHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34N2S3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-22-18-20-19-17(21)23-18/h2-16H2,1H3,(H,19,21).
What are the key properties of 5-hexadecylsulfanyl-3H-1,3,4-thiadiazole-2-thione?
5-hexadecylsulfanyl-3H-1,3,4-thiadiazole-2-thione has a molecular weight of 374.69 g/mol, XLogP of 7.77, 16 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hexadecylsulfanyl-3H-1,3,4-thiadiazole-2-thione is sourced from PubChem (CID 3635446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).