4-octadecyl-5H-1,3-thiazole-2-thione

C21H39NS2 — CID 21324769

IUPAC4-octadecyl-5H-1,3-thiazole-2-thione
SMILESCCCCCCCCCCCCCCCCCCC1=NC(=S)SC1
InChIInChI=1S/C21H39NS2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-19-24-21(23)22-20/h2-19H2,1H3
InChIKeyIRQDWFOJNNNTDZ-UHFFFAOYSA-N
MW369.68 g/mol
LogP8.11
Rot. Bonds17

About 4-octadecyl-5H-1,3-thiazole-2-thione

4-octadecyl-5H-1,3-thiazole-2-thione (PubChem CID 21324769) has the molecular formula C21H39NS2 and a molecular weight of 369.68 g/mol. Its IUPAC name is 4-octadecyl-5H-1,3-thiazole-2-thione.

Molecular Properties

Compound Name4-octadecyl-5H-1,3-thiazole-2-thione
PubChem CID21324769
Molecular FormulaC21H39NS2
Molecular Weight369.68 g/mol
Exact Mass369.25
IUPAC Name4-octadecyl-5H-1,3-thiazole-2-thione
SMILESCCCCCCCCCCCCCCCCCCC1=NC(=S)SC1
InChIInChI=1S/C21H39NS2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-19-24-21(23)22-20/h2-19H2,1H3
InChIKeyIRQDWFOJNNNTDZ-UHFFFAOYSA-N
XLogP8.11
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.68
LogP ≤ 58.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(2-butylsulfanylethyl)-5H-1,3-thiazole-2-thione
CID 21324743
3-octyl-4,5-dihydro-1,2-thiazole
CID 22238552
5-pentyl-6H-thiatriazine
CID 70166024
4-dodecyl-2-(4-dodecyl-1,3-thiazol-2-yl)-1,3-thiazole
CID 141353675
4-ethyl-2-pentyl-5,6-dihydro-1,3-thiazin-4-ol
CID 143928651
1,2-diheptylcyclopropene
CID 557048
2-hexyl-4,4-dimethyl-5H-1,3-thiazole
CID 102476975
2-ethyl-5-undecyl-3,4-dihydro-2H-pyrrole
CID 573986
4-ethyl-4-methyl-2-undecyl-5H-1,3-oxazole
CID 143317146
2-methyl-6-undecyl-2,3,4,5-tetrahydropyridine
CID 15706651
hexacosane;octacosane
CID 158944700
bis(decane);hexane
CID 158666782

Frequently Asked Questions

What is the IUPAC name of 4-octadecyl-5H-1,3-thiazole-2-thione?
The IUPAC name of 4-octadecyl-5H-1,3-thiazole-2-thione (CID 21324769) is 4-octadecyl-5H-1,3-thiazole-2-thione.
What is the SMILES notation for 4-octadecyl-5H-1,3-thiazole-2-thione?
The canonical SMILES for 4-octadecyl-5H-1,3-thiazole-2-thione is CCCCCCCCCCCCCCCCCCC1=NC(=S)SC1.
What is the InChIKey of 4-octadecyl-5H-1,3-thiazole-2-thione?
The InChIKey is IRQDWFOJNNNTDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H39NS2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-19-24-21(23)22-20/h2-19H2,1H3.
What are the key properties of 4-octadecyl-5H-1,3-thiazole-2-thione?
4-octadecyl-5H-1,3-thiazole-2-thione has a molecular weight of 369.68 g/mol, XLogP of 8.11, 17 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-octadecyl-5H-1,3-thiazole-2-thione is sourced from PubChem (CID 21324769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).