1-[(E)-12-(2-methylidene-4-oxo-1,3-thiazolidin-5-yl)dodec-5-enyl]-3-pentylurea

C22H39N3O2S — CID 90132320

IUPAC1-[(E)-12-(2-methylidene-4-oxo-1,3-thiazolidin-5-yl)dodec-5-enyl]-3-pentylurea
SMILESC=C1NC(=O)C(CCCCCC/C=C/CCCCNC(=O)NCCCCC)S1
InChIInChI=1S/C22H39N3O2S/c1-3-4-14-17-23-22(27)24-18-15-12-10-8-6-5-7-9-11-13-16-20-21(26)25-19(2)28-20/h6,8,20H,2-5,7,9-18H2,1H3,(H,25,26)(H2,23,24,27)/b8-6+
InChIKeyPQFQGWZNXVLNNN-SOFGYWHQSA-N
MW409.64 g/mol
LogP5.25
Rot. Bonds16

About 1-[(E)-12-(2-methylidene-4-oxo-1,3-thiazolidin-5-yl)dodec-5-enyl]-3-pentylurea

1-[(E)-12-(2-methylidene-4-oxo-1,3-thiazolidin-5-yl)dodec-5-enyl]-3-pentylurea (PubChem CID 90132320) has the molecular formula C22H39N3O2S and a molecular weight of 409.64 g/mol. Its IUPAC name is 1-[(E)-12-(2-methylidene-4-oxo-1,3-thiazolidin-5-yl)dodec-5-enyl]-3-pentylurea.

Molecular Properties

Compound Name1-[(E)-12-(2-methylidene-4-oxo-1,3-thiazolidin-5-yl)dodec-5-enyl]-3-pentylurea
PubChem CID90132320
Molecular FormulaC22H39N3O2S
Molecular Weight409.64 g/mol
Exact Mass409.28
IUPAC Name1-[(E)-12-(2-methylidene-4-oxo-1,3-thiazolidin-5-yl)dodec-5-enyl]-3-pentylurea
SMILESC=C1NC(=O)C(CCCCCC/C=C/CCCCNC(=O)NCCCCC)S1
InChIInChI=1S/C22H39N3O2S/c1-3-4-14-17-23-22(27)24-18-15-12-10-8-6-5-7-9-11-13-16-20-21(26)25-19(2)28-20/h6,8,20H,2-5,7,9-18H2,1H3,(H,25,26)(H2,23,24,27)/b8-6+
InChIKeyPQFQGWZNXVLNNN-SOFGYWHQSA-N
XLogP5.25
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.64
LogP ≤ 55.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[(E)-12-(2-methylidene-4-oxo-1,3-thiazolidin-5-yl)dodec-5-enyl]-3-pentylurea 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-[(Z)-11-(2-methylidene-4-oxo-1,3-thiazolidin-5-yl)undec-5-enyl]-3-pentylurea
CID 90132298
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
5-[(11Z,14Z,17Z)-icosa-11,14,17-trienyl]-1,3-thiazolidine-2,4-dione
CID 86296165
1-[(Z)-8-bromooct-5-enyl]-3-pentylurea
CID 89036470
N-[(Z)-nonadec-10-enyl]prop-2-enamide
CID 87771405
1-[(E)-11-(5-oxo-4H-1,2,4-oxadiazol-3-yl)undec-5-enyl]-3-pentylurea
CID 136631992
1-butyl-3-octylurea
CID 17269600
(E)-N-pentadecyloctadec-9-enamide
CID 166963229
N-tetradecyloctadec-9-enamide
CID 90860718
N-hexyloctadec-9-enamide
CID 57210632

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-12-(2-methylidene-4-oxo-1,3-thiazolidin-5-yl)dodec-5-enyl]-3-pentylurea?
The IUPAC name of 1-[(E)-12-(2-methylidene-4-oxo-1,3-thiazolidin-5-yl)dodec-5-enyl]-3-pentylurea (CID 90132320) is 1-[(E)-12-(2-methylidene-4-oxo-1,3-thiazolidin-5-yl)dodec-5-enyl]-3-pentylurea.
What is the SMILES notation for 1-[(E)-12-(2-methylidene-4-oxo-1,3-thiazolidin-5-yl)dodec-5-enyl]-3-pentylurea?
The canonical SMILES for 1-[(E)-12-(2-methylidene-4-oxo-1,3-thiazolidin-5-yl)dodec-5-enyl]-3-pentylurea is C=C1NC(=O)C(CCCCCC/C=C/CCCCNC(=O)NCCCCC)S1.
What is the InChIKey of 1-[(E)-12-(2-methylidene-4-oxo-1,3-thiazolidin-5-yl)dodec-5-enyl]-3-pentylurea?
The InChIKey is PQFQGWZNXVLNNN-SOFGYWHQSA-N. The full InChI is InChI=1S/C22H39N3O2S/c1-3-4-14-17-23-22(27)24-18-15-12-10-8-6-5-7-9-11-13-16-20-21(26)25-19(2)28-20/h6,8,20H,2-5,7,9-18H2,1H3,(H,25,26)(H2,23,24,27)/b8-6+.
What are the key properties of 1-[(E)-12-(2-methylidene-4-oxo-1,3-thiazolidin-5-yl)dodec-5-enyl]-3-pentylurea?
1-[(E)-12-(2-methylidene-4-oxo-1,3-thiazolidin-5-yl)dodec-5-enyl]-3-pentylurea has a molecular weight of 409.64 g/mol, XLogP of 5.25, 16 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-12-(2-methylidene-4-oxo-1,3-thiazolidin-5-yl)dodec-5-enyl]-3-pentylurea is sourced from PubChem (CID 90132320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).