1-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-3-(4-morpholin-4-ylbutyl)urea

C18H28FN3O2S — CID 86993911

IUPAC1-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-3-(4-morpholin-4-ylbutyl)urea
SMILESO=C(NCCCCN1CCOCC1)NCCSCc1ccccc1F
InChIInChI=1S/C18H28FN3O2S/c19-17-6-2-1-5-16(17)15-25-14-8-21-18(23)20-7-3-4-9-22-10-12-24-13-11-22/h1-2,5-6H,3-4,7-15H2,(H2,20,21,23)
InChIKeyYSTCZLXPVMTZRC-UHFFFAOYSA-N
MW369.51 g/mol
LogP2.47
Rot. Bonds10

About 1-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-3-(4-morpholin-4-ylbutyl)urea

1-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-3-(4-morpholin-4-ylbutyl)urea (PubChem CID 86993911) has the molecular formula C18H28FN3O2S and a molecular weight of 369.51 g/mol. Its IUPAC name is 1-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-3-(4-morpholin-4-ylbutyl)urea.

Molecular Properties

Compound Name1-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-3-(4-morpholin-4-ylbutyl)urea
PubChem CID86993911
Molecular FormulaC18H28FN3O2S
Molecular Weight369.51 g/mol
Exact Mass369.19
IUPAC Name1-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-3-(4-morpholin-4-ylbutyl)urea
SMILESO=C(NCCCCN1CCOCC1)NCCSCc1ccccc1F
InChIInChI=1S/C18H28FN3O2S/c19-17-6-2-1-5-16(17)15-25-14-8-21-18(23)20-7-3-4-9-22-10-12-24-13-11-22/h1-2,5-6H,3-4,7-15H2,(H2,20,21,23)
InChIKeyYSTCZLXPVMTZRC-UHFFFAOYSA-N
XLogP2.47
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.51
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(3-phenylpropyl)morpholine-4-carboxamide
CID 1973120
3-[(2-fluorobenzyl)thio]-N-(2-methoxyethyl)propanamide
CID 3236068
2-[(4-methylbenzyl)thio]-N-[3-(4-morpholinyl)propyl]acetamide
CID 2987188
N-[2-(4-fluorophenyl)ethyl]morpholine-4-carboxamide
CID 831447
2-(benzylthio)-N-[3-(4-morpholinyl)propyl]acetamide
CID 2986818
2-[(4-Fluorobenzyl)sulfanyl]-1-(morpholin-4-yl)ethanone
CID 5045199
1-(3-Morpholin-4-ylpropyl)-3-(2-phenylethyl)urea
CID 38155390
1-(2-Morpholin-4-ylethyl)-3-(4-phenylbutyl)urea
CID 118398512
2,6-dimethyl-N-[2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]ethyl]morpholine-4-carboxamide
CID 2725855
1-(2-Morpholin-4-ylethyl)-3-(3-phenylpropyl)urea
CID 34702817
1-[(4-Fluorophenyl)methyl]-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]urea
CID 53532634
1-[(4-Fluorophenyl)methyl]-1-methyl-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]urea
CID 53535086

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-3-(4-morpholin-4-ylbutyl)urea?
The IUPAC name of 1-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-3-(4-morpholin-4-ylbutyl)urea (CID 86993911) is 1-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-3-(4-morpholin-4-ylbutyl)urea.
What is the SMILES notation for 1-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-3-(4-morpholin-4-ylbutyl)urea?
The canonical SMILES for 1-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-3-(4-morpholin-4-ylbutyl)urea is O=C(NCCCCN1CCOCC1)NCCSCc1ccccc1F.
What is the InChIKey of 1-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-3-(4-morpholin-4-ylbutyl)urea?
The InChIKey is YSTCZLXPVMTZRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28FN3O2S/c19-17-6-2-1-5-16(17)15-25-14-8-21-18(23)20-7-3-4-9-22-10-12-24-13-11-22/h1-2,5-6H,3-4,7-15H2,(H2,20,21,23).
What are the key properties of 1-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-3-(4-morpholin-4-ylbutyl)urea?
1-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-3-(4-morpholin-4-ylbutyl)urea has a molecular weight of 369.51 g/mol, XLogP of 2.47, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-3-(4-morpholin-4-ylbutyl)urea is sourced from PubChem (CID 86993911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).