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

C20H38N4O2S — CID 118987783

IUPAC1-pentyl-3-[(Z)-12-(5-sulfanylidene-1,2,4-oxadiazolidin-3-yl)dodec-5-enyl]urea
SMILESCCCCCNC(=O)NCCCC/C=C\CCCCCCC1NOC(=S)N1
InChIInChI=1S/C20H38N4O2S/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/h5,7,18,24H,2-4,6,8-17H2,1H3,(H,23,27)(H2,21,22,25)/b7-5-
InChIKeyRFCUPDZADMSVTO-ALCCZGGFSA-N
MW398.62 g/mol
LogP4.28
Rot. Bonds16

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

1-pentyl-3-[(Z)-12-(5-sulfanylidene-1,2,4-oxadiazolidin-3-yl)dodec-5-enyl]urea (PubChem CID 118987783) has the molecular formula C20H38N4O2S and a molecular weight of 398.62 g/mol. Its IUPAC name is 1-pentyl-3-[(Z)-12-(5-sulfanylidene-1,2,4-oxadiazolidin-3-yl)dodec-5-enyl]urea.

Molecular Properties

Compound Name1-pentyl-3-[(Z)-12-(5-sulfanylidene-1,2,4-oxadiazolidin-3-yl)dodec-5-enyl]urea
PubChem CID118987783
Molecular FormulaC20H38N4O2S
Molecular Weight398.62 g/mol
Exact Mass398.27
IUPAC Name1-pentyl-3-[(Z)-12-(5-sulfanylidene-1,2,4-oxadiazolidin-3-yl)dodec-5-enyl]urea
SMILESCCCCCNC(=O)NCCCC/C=C\CCCCCCC1NOC(=S)N1
InChIInChI=1S/C20H38N4O2S/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/h5,7,18,24H,2-4,6,8-17H2,1H3,(H,23,27)(H2,21,22,25)/b7-5-
InChIKeyRFCUPDZADMSVTO-ALCCZGGFSA-N
XLogP4.28
TPSA74.42 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.62
LogP ≤ 54.28
H-Bond Donors ≤ 54
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'}

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Related Compounds

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-[12-(5-sulfanylidene-2H-1,2,4-oxadiazol-3-yl)dodec-5-enyl]urea
CID 123587244
1-[(Z)-11-(2-methylidene-4-oxo-1,3-thiazolidin-5-yl)undec-5-enyl]-3-pentylurea
CID 90132298
1-[(E)-12-(2-methylidene-4-oxo-1,3-thiazolidin-5-yl)dodec-5-enyl]-3-pentylurea
CID 90132320
1-[(Z)-8-bromooct-5-enyl]-3-pentylurea
CID 89036470
N-hexyloctadec-9-enamide
CID 57210632
N-tetradecyloctadec-9-enamide
CID 90860718
(E)-N-[6-[[(E)-octadec-9-enoyl]amino]hexyl]octadec-9-enamide
CID 6296113
N-docos-13-enylhexadecanamide
CID 54193549
(Z)-N-tetradecyldocos-13-enamide
CID 142707286
(Z)-N-hexadecyloctadec-9-enamide
CID 87108335

Frequently Asked Questions

What is the IUPAC name of 1-pentyl-3-[(Z)-12-(5-sulfanylidene-1,2,4-oxadiazolidin-3-yl)dodec-5-enyl]urea?
The IUPAC name of 1-pentyl-3-[(Z)-12-(5-sulfanylidene-1,2,4-oxadiazolidin-3-yl)dodec-5-enyl]urea (CID 118987783) is 1-pentyl-3-[(Z)-12-(5-sulfanylidene-1,2,4-oxadiazolidin-3-yl)dodec-5-enyl]urea.
What is the SMILES notation for 1-pentyl-3-[(Z)-12-(5-sulfanylidene-1,2,4-oxadiazolidin-3-yl)dodec-5-enyl]urea?
The canonical SMILES for 1-pentyl-3-[(Z)-12-(5-sulfanylidene-1,2,4-oxadiazolidin-3-yl)dodec-5-enyl]urea is CCCCCNC(=O)NCCCC/C=C\CCCCCCC1NOC(=S)N1.
What is the InChIKey of 1-pentyl-3-[(Z)-12-(5-sulfanylidene-1,2,4-oxadiazolidin-3-yl)dodec-5-enyl]urea?
The InChIKey is RFCUPDZADMSVTO-ALCCZGGFSA-N. The full InChI is InChI=1S/C20H38N4O2S/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/h5,7,18,24H,2-4,6,8-17H2,1H3,(H,23,27)(H2,21,22,25)/b7-5-.
What are the key properties of 1-pentyl-3-[(Z)-12-(5-sulfanylidene-1,2,4-oxadiazolidin-3-yl)dodec-5-enyl]urea?
1-pentyl-3-[(Z)-12-(5-sulfanylidene-1,2,4-oxadiazolidin-3-yl)dodec-5-enyl]urea has a molecular weight of 398.62 g/mol, XLogP of 4.28, 16 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pentyl-3-[(Z)-12-(5-sulfanylidene-1,2,4-oxadiazolidin-3-yl)dodec-5-enyl]urea is sourced from PubChem (CID 118987783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).