1-[(4-fluorophenyl)methyl]-1-(2-morpholin-4-ylethyl)-3-(4-phenylphenyl)thiourea

C26H28FN3OS — CID 4569956

IUPAC1-[(4-fluorophenyl)methyl]-1-(2-morpholin-4-ylethyl)-3-(4-phenylphenyl)thiourea
SMILESFc1ccc(CN(CCN2CCOCC2)C(=S)Nc2ccc(-c3ccccc3)cc2)cc1
InChIInChI=1S/C26H28FN3OS/c27-24-10-6-21(7-11-24)20-30(15-14-29-16-18-31-19-17-29)26(32)28-25-12-8-23(9-13-25)22-4-2-1-3-5-22/h1-13H,14-20H2,(H,28,32)
InChIKeyHHIHNJORABVSBL-UHFFFAOYSA-N
MW449.60 g/mol
LogP5.02
Rot. Bonds7

About 1-[(4-fluorophenyl)methyl]-1-(2-morpholin-4-ylethyl)-3-(4-phenylphenyl)thiourea

1-[(4-fluorophenyl)methyl]-1-(2-morpholin-4-ylethyl)-3-(4-phenylphenyl)thiourea (PubChem CID 4569956) has the molecular formula C26H28FN3OS and a molecular weight of 449.60 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-1-(2-morpholin-4-ylethyl)-3-(4-phenylphenyl)thiourea.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methyl]-1-(2-morpholin-4-ylethyl)-3-(4-phenylphenyl)thiourea
PubChem CID4569956
Molecular FormulaC26H28FN3OS
Molecular Weight449.60 g/mol
Exact Mass449.19
IUPAC Name1-[(4-fluorophenyl)methyl]-1-(2-morpholin-4-ylethyl)-3-(4-phenylphenyl)thiourea
SMILESFc1ccc(CN(CCN2CCOCC2)C(=S)Nc2ccc(-c3ccccc3)cc2)cc1
InChIInChI=1S/C26H28FN3OS/c27-24-10-6-21(7-11-24)20-30(15-14-29-16-18-31-19-17-29)26(32)28-25-12-8-23(9-13-25)22-4-2-1-3-5-22/h1-13H,14-20H2,(H,28,32)
InChIKeyHHIHNJORABVSBL-UHFFFAOYSA-N
XLogP5.02
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.60
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(4-fluorophenyl)methyl]-3-(3-methylphenyl)-1-(3-morpholin-4-ylpropyl)thiourea
CID 4601271
3-(2,6-diethylphenyl)-1-[(4-fluorophenyl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea
CID 3392124
3-(4-ethylphenyl)-1-[(4-ethylphenyl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea
CID 3526312
3-(3-chloro-4-fluorophenyl)-1-[(4-chlorophenyl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea
CID 17370476
1-[(5-methylfuran-2-yl)methyl]-3-(4-methylphenyl)-1-(2-morpholin-4-ylethyl)thiourea
CID 4119516
1-benzyl-1-(3-morpholin-4-ylpropyl)-3-pyridin-3-ylthiourea
CID 17370493
3-(4-ethoxyphenyl)-1-[(4-methylphenyl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea
CID 4691840
1-(2-morpholin-4-ylethyl)-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-3-phenylthiourea
CID 1146419
3-(4-chloro-3-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]-1-(2-morpholin-4-ylethyl)thiourea
CID 4192719
N-[(4-fluorophenyl)methyl]-N-[(5-methylfuran-2-yl)methyl]-2-[2-morpholin-4-ylethyl(phenylcarbamoyl)amino]acetamide
CID 3616006
1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methylphenyl)-1-(2-morpholin-4-ylethyl)thiourea
CID 3169728
1-(3,3-diphenylpropyl)-1-(2-morpholin-4-ylethyl)-3-(4-phenylphenyl)urea
CID 16735041

Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methyl]-1-(2-morpholin-4-ylethyl)-3-(4-phenylphenyl)thiourea?
The IUPAC name of 1-[(4-fluorophenyl)methyl]-1-(2-morpholin-4-ylethyl)-3-(4-phenylphenyl)thiourea (CID 4569956) is 1-[(4-fluorophenyl)methyl]-1-(2-morpholin-4-ylethyl)-3-(4-phenylphenyl)thiourea.
What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-1-(2-morpholin-4-ylethyl)-3-(4-phenylphenyl)thiourea?
The canonical SMILES for 1-[(4-fluorophenyl)methyl]-1-(2-morpholin-4-ylethyl)-3-(4-phenylphenyl)thiourea is Fc1ccc(CN(CCN2CCOCC2)C(=S)Nc2ccc(-c3ccccc3)cc2)cc1.
What is the InChIKey of 1-[(4-fluorophenyl)methyl]-1-(2-morpholin-4-ylethyl)-3-(4-phenylphenyl)thiourea?
The InChIKey is HHIHNJORABVSBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN3OS/c27-24-10-6-21(7-11-24)20-30(15-14-29-16-18-31-19-17-29)26(32)28-25-12-8-23(9-13-25)22-4-2-1-3-5-22/h1-13H,14-20H2,(H,28,32).
What are the key properties of 1-[(4-fluorophenyl)methyl]-1-(2-morpholin-4-ylethyl)-3-(4-phenylphenyl)thiourea?
1-[(4-fluorophenyl)methyl]-1-(2-morpholin-4-ylethyl)-3-(4-phenylphenyl)thiourea has a molecular weight of 449.60 g/mol, XLogP of 5.02, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)methyl]-1-(2-morpholin-4-ylethyl)-3-(4-phenylphenyl)thiourea is sourced from PubChem (CID 4569956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).