5-nonan-5-yl-3H-1,3,4-thiadiazole-2-thione

C11H20N2S2 — CID 86172574

IUPAC5-nonan-5-yl-3H-1,3,4-thiadiazole-2-thione
SMILESCCCCC(CCCC)c1n[nH]c(=S)s1
InChIInChI=1S/C11H20N2S2/c1-3-5-7-9(8-6-4-2)10-12-13-11(14)15-10/h9H,3-8H2,1-2H3,(H,13,14)
InChIKeyAMZZDUSGPVBLAY-UHFFFAOYSA-N
MW244.43 g/mol
LogP4.66
Rot. Bonds7

About 5-nonan-5-yl-3H-1,3,4-thiadiazole-2-thione

5-nonan-5-yl-3H-1,3,4-thiadiazole-2-thione (PubChem CID 86172574) has the molecular formula C11H20N2S2 and a molecular weight of 244.43 g/mol. Its IUPAC name is 5-nonan-5-yl-3H-1,3,4-thiadiazole-2-thione.

Molecular Properties

Compound Name5-nonan-5-yl-3H-1,3,4-thiadiazole-2-thione
PubChem CID86172574
Molecular FormulaC11H20N2S2
Molecular Weight244.43 g/mol
Exact Mass244.11
IUPAC Name5-nonan-5-yl-3H-1,3,4-thiadiazole-2-thione
SMILESCCCCC(CCCC)c1n[nH]c(=S)s1
InChIInChI=1S/C11H20N2S2/c1-3-5-7-9(8-6-4-2)10-12-13-11(14)15-10/h9H,3-8H2,1-2H3,(H,13,14)
InChIKeyAMZZDUSGPVBLAY-UHFFFAOYSA-N
XLogP4.66
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.43
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-(1-aminoethyl)-3H-1,3,4-thiadiazole-2-thione
CID 20524616
5-dodecylsulfanyl-3H-1,3,4-thiadiazole-2-thione
CID 2818227
2-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)propanoic acid
CID 2759525
5-butylsulfanyl-3H-1,3,4-thiadiazole-2-thione
CID 159807202
2-tetradecan-7-yl-1,3-thiazole
CID 130410551
4-O-(2-ethylheptyl) 1-O-(2-ethylhexyl) 2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]butanedioate
CID 156870346
5-(5-butyl-1H-pyrazol-3-yl)-3H-1,3,4-thiadiazole-2-thione
CID 23007194
5-tridecan-7-yl-1H-pyrazole
CID 126625738
5-dodecan-6-yl-1,2-thiazole
CID 134557589
5-pentadecan-8-yl-1,2,4-thiadiazole
CID 129212992
silver 5-methyl-3H-1,3,4-thiadiazole-2-thione
CID 18620396
5-[1-(4-methylphenoxy)ethyl]-3H-1,3,4-thiadiazole-2-thione
CID 20652932

Frequently Asked Questions

What is the IUPAC name of 5-nonan-5-yl-3H-1,3,4-thiadiazole-2-thione?
The IUPAC name of 5-nonan-5-yl-3H-1,3,4-thiadiazole-2-thione (CID 86172574) is 5-nonan-5-yl-3H-1,3,4-thiadiazole-2-thione.
What is the SMILES notation for 5-nonan-5-yl-3H-1,3,4-thiadiazole-2-thione?
The canonical SMILES for 5-nonan-5-yl-3H-1,3,4-thiadiazole-2-thione is CCCCC(CCCC)c1n[nH]c(=S)s1.
What is the InChIKey of 5-nonan-5-yl-3H-1,3,4-thiadiazole-2-thione?
The InChIKey is AMZZDUSGPVBLAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2S2/c1-3-5-7-9(8-6-4-2)10-12-13-11(14)15-10/h9H,3-8H2,1-2H3,(H,13,14).
What are the key properties of 5-nonan-5-yl-3H-1,3,4-thiadiazole-2-thione?
5-nonan-5-yl-3H-1,3,4-thiadiazole-2-thione has a molecular weight of 244.43 g/mol, XLogP of 4.66, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nonan-5-yl-3H-1,3,4-thiadiazole-2-thione is sourced from PubChem (CID 86172574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).