1-oct-7-enyl-3-octylthiourea

C17H34N2S — CID 23466616

IUPAC1-oct-7-enyl-3-octylthiourea
SMILESC=CCCCCCCNC(=S)NCCCCCCCC
InChIInChI=1S/C17H34N2S/c1-3-5-7-9-11-13-15-18-17(20)19-16-14-12-10-8-6-4-2/h3H,1,4-16H2,2H3,(H2,18,19,20)
InChIKeyDZBJZSADTHNRAV-UHFFFAOYSA-N
MW298.54 g/mol
LogP4.95
Rot. Bonds14

About 1-oct-7-enyl-3-octylthiourea

1-oct-7-enyl-3-octylthiourea (PubChem CID 23466616) has the molecular formula C17H34N2S and a molecular weight of 298.54 g/mol. Its IUPAC name is 1-oct-7-enyl-3-octylthiourea.

Molecular Properties

Compound Name1-oct-7-enyl-3-octylthiourea
PubChem CID23466616
Molecular FormulaC17H34N2S
Molecular Weight298.54 g/mol
Exact Mass298.24
IUPAC Name1-oct-7-enyl-3-octylthiourea
SMILESC=CCCCCCCNC(=S)NCCCCCCCC
InChIInChI=1S/C17H34N2S/c1-3-5-7-9-11-13-15-18-17(20)19-16-14-12-10-8-6-4-2/h3H,1,4-16H2,2H3,(H2,18,19,20)
InChIKeyDZBJZSADTHNRAV-UHFFFAOYSA-N
XLogP4.95
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds14
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.54
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-butyl-3-heptylthiourea
CID 19650868
non-1-ene
CID 141296734
hexane;octadec-1-ene
CID 175577514
octadeca-1,17-diene;tetradec-1-ene
CID 173070986
octadec-1-ene;tetradec-1-ene
CID 158470925
dec-1-ene;dodec-1-ene;tetradec-1-ene
CID 159177706
octadecane;octadec-1-ene
CID 162018238
1-decyl-3-(2-hydroxyethyl)thiourea
CID 3473158
1-hexyl-3-(hexylcarbamothioylamino)thiourea
CID 71356977
oct-1-ene;hydrobromide
CID 88838560
dec-1-ene;ethene
CID 161044144
oct-1-ene;tetrahydrochloride
CID 172847494

Frequently Asked Questions

What is the IUPAC name of 1-oct-7-enyl-3-octylthiourea?
The IUPAC name of 1-oct-7-enyl-3-octylthiourea (CID 23466616) is 1-oct-7-enyl-3-octylthiourea.
What is the SMILES notation for 1-oct-7-enyl-3-octylthiourea?
The canonical SMILES for 1-oct-7-enyl-3-octylthiourea is C=CCCCCCCNC(=S)NCCCCCCCC.
What is the InChIKey of 1-oct-7-enyl-3-octylthiourea?
The InChIKey is DZBJZSADTHNRAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H34N2S/c1-3-5-7-9-11-13-15-18-17(20)19-16-14-12-10-8-6-4-2/h3H,1,4-16H2,2H3,(H2,18,19,20).
What are the key properties of 1-oct-7-enyl-3-octylthiourea?
1-oct-7-enyl-3-octylthiourea has a molecular weight of 298.54 g/mol, XLogP of 4.95, 14 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-oct-7-enyl-3-octylthiourea is sourced from PubChem (CID 23466616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).