1-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[(E)-11-hydroxyheptadec-8-enyl]thiourea

C26H44FN3O3S2 — CID 11670977

IUPAC1-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[(E)-11-hydroxyheptadec-8-enyl]thiourea
SMILESCCCCCCC(O)C/C=C/CCCCCCCNC(=S)NCc1ccc(NS(C)(=O)=O)c(F)c1
InChIInChI=1S/C26H44FN3O3S2/c1-3-4-5-12-15-23(31)16-13-10-8-6-7-9-11-14-19-28-26(34)29-21-22-17-18-25(24(27)20-22)30-35(2,32)33/h10,13,17-18,20,23,30-31H,3-9,11-12,14-16,19,21H2,1-2H3,(H2,28,29,34)/b13-10+
InChIKeyBFAOFIYRPOBIDK-JLHYYAGUSA-N
MW529.79 g/mol
LogP5.78
Rot. Bonds19

About 1-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[(E)-11-hydroxyheptadec-8-enyl]thiourea

1-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[(E)-11-hydroxyheptadec-8-enyl]thiourea (PubChem CID 11670977) has the molecular formula C26H44FN3O3S2 and a molecular weight of 529.79 g/mol. Its IUPAC name is 1-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[(E)-11-hydroxyheptadec-8-enyl]thiourea.

Molecular Properties

Compound Name1-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[(E)-11-hydroxyheptadec-8-enyl]thiourea
PubChem CID11670977
Molecular FormulaC26H44FN3O3S2
Molecular Weight529.79 g/mol
Exact Mass529.28
IUPAC Name1-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[(E)-11-hydroxyheptadec-8-enyl]thiourea
SMILESCCCCCCC(O)C/C=C/CCCCCCCNC(=S)NCc1ccc(NS(C)(=O)=O)c(F)c1
InChIInChI=1S/C26H44FN3O3S2/c1-3-4-5-12-15-23(31)16-13-10-8-6-7-9-11-14-19-28-26(34)29-21-22-17-18-25(24(27)20-22)30-35(2,32)33/h10,13,17-18,20,23,30-31H,3-9,11-12,14-16,19,21H2,1-2H3,(H2,28,29,34)/b13-10+
InChIKeyBFAOFIYRPOBIDK-JLHYYAGUSA-N
XLogP5.78
TPSA90.46 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.79
LogP ≤ 55.78
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-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-(2-phenylethyl)thiourea
CID 10156688
(Z)-octadec-10-en-8-ol
CID 173051806
(Z)-pentadec-8-en-6-ol
CID 10398809
(E,10S)-henicos-7-en-10-ol
CID 14607531
2-(4-chlorophenyl)-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]ethanethioamide
CID 11855579
N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]-2-(4-propan-2-ylphenyl)ethanethioamide
CID 11855580
1-[(3-chloro-4-hydroxyphenyl)methyl]-3-[(4Z,7E,10Z,13Z)-nonadeca-4,7,10,13-tetraenyl]thiourea
CID 23815443
1-(2,4-difluorophenyl)-3-octylthiourea
CID 19651018
1-(2,4-difluorophenyl)-3-hexylthiourea
CID 19650768
(E)-heptadec-7-en-5-ol
CID 122442571
1-dodecyl-3-[(4-methylphenyl)methyl]thiourea
CID 19651407
(12R)-12-hydroxy-N-propyloctadec-9-enamide
CID 54296385

Frequently Asked Questions

What is the IUPAC name of 1-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[(E)-11-hydroxyheptadec-8-enyl]thiourea?
The IUPAC name of 1-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[(E)-11-hydroxyheptadec-8-enyl]thiourea (CID 11670977) is 1-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[(E)-11-hydroxyheptadec-8-enyl]thiourea.
What is the SMILES notation for 1-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[(E)-11-hydroxyheptadec-8-enyl]thiourea?
The canonical SMILES for 1-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[(E)-11-hydroxyheptadec-8-enyl]thiourea is CCCCCCC(O)C/C=C/CCCCCCCNC(=S)NCc1ccc(NS(C)(=O)=O)c(F)c1.
What is the InChIKey of 1-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[(E)-11-hydroxyheptadec-8-enyl]thiourea?
The InChIKey is BFAOFIYRPOBIDK-JLHYYAGUSA-N. The full InChI is InChI=1S/C26H44FN3O3S2/c1-3-4-5-12-15-23(31)16-13-10-8-6-7-9-11-14-19-28-26(34)29-21-22-17-18-25(24(27)20-22)30-35(2,32)33/h10,13,17-18,20,23,30-31H,3-9,11-12,14-16,19,21H2,1-2H3,(H2,28,29,34)/b13-10+.
What are the key properties of 1-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[(E)-11-hydroxyheptadec-8-enyl]thiourea?
1-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[(E)-11-hydroxyheptadec-8-enyl]thiourea has a molecular weight of 529.79 g/mol, XLogP of 5.78, 19 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[(E)-11-hydroxyheptadec-8-enyl]thiourea is sourced from PubChem (CID 11670977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).