1-pentyl-3-[12-(5-sulfanylidene-2H-1,2,4-oxadiazol-3-yl)dodec-5-enyl]urea

C20H36N4O2S — CID 123587244

IUPAC1-pentyl-3-[12-(5-sulfanylidene-2H-1,2,4-oxadiazol-3-yl)dodec-5-enyl]urea
SMILESCCCCCNC(=O)NCCCCC=CCCCCCCc1nc(=S)o[nH]1
InChIInChI=1S/C20H36N4O2S/c1-2-3-13-16-21-19(25)22-17-14-11-9-7-5-4-6-8-10-12-15-18-23-20(27)26-24-18/h5,7H,2-4,6,8-17H2,1H3,(H2,21,22,25)(H,23,24,27)
InChIKeyBDTWACPGBSEJAX-UHFFFAOYSA-N
MW396.60 g/mol
LogP5.44
Rot. Bonds16

About 1-pentyl-3-[12-(5-sulfanylidene-2H-1,2,4-oxadiazol-3-yl)dodec-5-enyl]urea

1-pentyl-3-[12-(5-sulfanylidene-2H-1,2,4-oxadiazol-3-yl)dodec-5-enyl]urea (PubChem CID 123587244) has the molecular formula C20H36N4O2S and a molecular weight of 396.60 g/mol. Its IUPAC name is 1-pentyl-3-[12-(5-sulfanylidene-2H-1,2,4-oxadiazol-3-yl)dodec-5-enyl]urea.

Molecular Properties

Compound Name1-pentyl-3-[12-(5-sulfanylidene-2H-1,2,4-oxadiazol-3-yl)dodec-5-enyl]urea
PubChem CID123587244
Molecular FormulaC20H36N4O2S
Molecular Weight396.60 g/mol
Exact Mass396.26
IUPAC Name1-pentyl-3-[12-(5-sulfanylidene-2H-1,2,4-oxadiazol-3-yl)dodec-5-enyl]urea
SMILESCCCCCNC(=O)NCCCCC=CCCCCCCc1nc(=S)o[nH]1
InChIInChI=1S/C20H36N4O2S/c1-2-3-13-16-21-19(25)22-17-14-11-9-7-5-4-6-8-10-12-15-18-23-20(27)26-24-18/h5,7H,2-4,6,8-17H2,1H3,(H2,21,22,25)(H,23,24,27)
InChIKeyBDTWACPGBSEJAX-UHFFFAOYSA-N
XLogP5.44
TPSA82.95 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.60
LogP ≤ 55.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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'}

Analyze 1-pentyl-3-[12-(5-sulfanylidene-2H-1,2,4-oxadiazol-3-yl)dodec-5-enyl]urea with MolForge

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

Launch Full Analysis

Related Compounds

1-[(E)-11-(5-oxo-4H-1,2,4-oxadiazol-3-yl)undec-5-enyl]-3-pentylurea
CID 136631992
1-[(Z)-octadec-9-enyl]-3-[6-[[(Z)-octadec-9-enyl]carbamoylamino]hexyl]urea
CID 159541193
1-octadec-9-enyl-3-propylurea
CID 85374995
1-pentyl-3-[(Z)-12-(5-sulfanylidene-1,2,4-oxadiazolidin-3-yl)dodec-5-enyl]urea
CID 118987783
1-[(Z)-8-bromooct-5-enyl]-3-pentylurea
CID 89036470
N-heptadec-9-enyl-2-[4-(octadec-9-enylcarbamoyl)-5-propyl-1H-imidazol-2-yl]-5-propyl-1H-imidazole-4-carboxamide
CID 74060930
1-butyl-3-octylurea
CID 17269600
1-(2-fluoroethyl)-3-[(4Z,7Z,10Z,13Z)-nonadeca-4,7,10,13-tetraenyl]urea
CID 10316739
(E)-N-pentadecyloctadec-9-enamide
CID 166963229
(Z)-N-tetradecyldocos-13-enamide
CID 142707286
(E)-N-[6-[[(E)-octadec-9-enoyl]amino]hexyl]octadec-9-enamide
CID 6296113
N-docos-13-enylhexadecanamide
CID 54193549

Frequently Asked Questions

What is the IUPAC name of 1-pentyl-3-[12-(5-sulfanylidene-2H-1,2,4-oxadiazol-3-yl)dodec-5-enyl]urea?
The IUPAC name of 1-pentyl-3-[12-(5-sulfanylidene-2H-1,2,4-oxadiazol-3-yl)dodec-5-enyl]urea (CID 123587244) is 1-pentyl-3-[12-(5-sulfanylidene-2H-1,2,4-oxadiazol-3-yl)dodec-5-enyl]urea.
What is the SMILES notation for 1-pentyl-3-[12-(5-sulfanylidene-2H-1,2,4-oxadiazol-3-yl)dodec-5-enyl]urea?
The canonical SMILES for 1-pentyl-3-[12-(5-sulfanylidene-2H-1,2,4-oxadiazol-3-yl)dodec-5-enyl]urea is CCCCCNC(=O)NCCCCC=CCCCCCCc1nc(=S)o[nH]1.
What is the InChIKey of 1-pentyl-3-[12-(5-sulfanylidene-2H-1,2,4-oxadiazol-3-yl)dodec-5-enyl]urea?
The InChIKey is BDTWACPGBSEJAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36N4O2S/c1-2-3-13-16-21-19(25)22-17-14-11-9-7-5-4-6-8-10-12-15-18-23-20(27)26-24-18/h5,7H,2-4,6,8-17H2,1H3,(H2,21,22,25)(H,23,24,27).
What are the key properties of 1-pentyl-3-[12-(5-sulfanylidene-2H-1,2,4-oxadiazol-3-yl)dodec-5-enyl]urea?
1-pentyl-3-[12-(5-sulfanylidene-2H-1,2,4-oxadiazol-3-yl)dodec-5-enyl]urea has a molecular weight of 396.60 g/mol, XLogP of 5.44, 16 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pentyl-3-[12-(5-sulfanylidene-2H-1,2,4-oxadiazol-3-yl)dodec-5-enyl]urea is sourced from PubChem (CID 123587244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).