1-(4-ethylphenyl)-3-[(2S)-2-(4-fluorophenyl)-2-morpholin-4-ium-4-ylethyl]thiourea

C21H27FN3OS+ — CID 8684247

IUPAC1-(4-ethylphenyl)-3-[(2S)-2-(4-fluorophenyl)-2-morpholin-4-ium-4-ylethyl]thiourea
SMILESCCc1ccc(NC(=S)NC[C@H](c2ccc(F)cc2)[NH+]2CCOCC2)cc1
InChIInChI=1S/C21H26FN3OS/c1-2-16-3-9-19(10-4-16)24-21(27)23-15-20(25-11-13-26-14-12-25)17-5-7-18(22)8-6-17/h3-10,20H,2,11-15H2,1H3,(H2,23,24,27)/p+1/t20-/m1/s1
InChIKeyIIYNLHXPOQRYMG-HXUWFJFHSA-O
MW388.53 g/mol
LogP2.33
Rot. Bonds6

About 1-(4-ethylphenyl)-3-[(2S)-2-(4-fluorophenyl)-2-morpholin-4-ium-4-ylethyl]thiourea

1-(4-ethylphenyl)-3-[(2S)-2-(4-fluorophenyl)-2-morpholin-4-ium-4-ylethyl]thiourea (PubChem CID 8684247) has the molecular formula C21H27FN3OS+ and a molecular weight of 388.53 g/mol. Its IUPAC name is 1-(4-ethylphenyl)-3-[(2S)-2-(4-fluorophenyl)-2-morpholin-4-ium-4-ylethyl]thiourea.

Molecular Properties

Compound Name1-(4-ethylphenyl)-3-[(2S)-2-(4-fluorophenyl)-2-morpholin-4-ium-4-ylethyl]thiourea
PubChem CID8684247
Molecular FormulaC21H27FN3OS+
Molecular Weight388.53 g/mol
Exact Mass388.19
IUPAC Name1-(4-ethylphenyl)-3-[(2S)-2-(4-fluorophenyl)-2-morpholin-4-ium-4-ylethyl]thiourea
SMILESCCc1ccc(NC(=S)NC[C@H](c2ccc(F)cc2)[NH+]2CCOCC2)cc1
InChIInChI=1S/C21H26FN3OS/c1-2-16-3-9-19(10-4-16)24-21(27)23-15-20(25-11-13-26-14-12-25)17-5-7-18(22)8-6-17/h3-10,20H,2,11-15H2,1H3,(H2,23,24,27)/p+1/t20-/m1/s1
InChIKeyIIYNLHXPOQRYMG-HXUWFJFHSA-O
XLogP2.33
TPSA37.73 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.53
LogP ≤ 52.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[(2R)-2-(4-fluorophenyl)-2-morpholin-4-ium-4-ylethyl]-3-(3-methoxyphenyl)thiourea
CID 8684221
1-(4-ethoxyphenyl)-3-[(2S)-2-(4-methoxyphenyl)-2-morpholin-4-ium-4-ylethyl]thiourea
CID 8683606
1-(4-chlorophenyl)-3-[(2R)-2-(4-methoxyphenyl)-2-morpholin-4-ium-4-ylethyl]thiourea
CID 8788344
N-[(2R)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ium-4-ylethyl]-2-(4-fluorophenyl)acetamide
CID 7496720
1-(4-ethylphenyl)-3-[(1R,2R)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-yl]thiourea
CID 8656636
1-(4-butylphenyl)-3-[(2R)-2-(4-fluorophenyl)-2-morpholin-4-ylethyl]thiourea
CID 8684251
1-(4-butylphenyl)-3-[(2S)-2-(4-fluorophenyl)-2-morpholin-4-ylethyl]thiourea
CID 8684253
1-(4-ethylphenyl)-3-(2-morpholin-4-ium-4-ylethylcarbamothioylamino)thiourea
CID 8618793
1-[4-(difluoromethylsulfanyl)phenyl]-3-[(2R)-2-morpholin-4-ium-4-yl-2-thiophen-2-ylethyl]thiourea
CID 2310167
1-(2,3-dimethylphenyl)-3-[(2S)-2-(4-methoxyphenyl)-2-morpholin-4-ium-4-ylethyl]thiourea
CID 8683632
1-(4-ethylphenyl)-3-[(2R)-2-hydroxypropyl]thiourea
CID 8615053
[(2S)-1-[2-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl]-[(2S)-2-(4-fluorophenyl)-2-morpholin-4-ium-4-ylethyl]azanium
CID 8852878

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethylphenyl)-3-[(2S)-2-(4-fluorophenyl)-2-morpholin-4-ium-4-ylethyl]thiourea?
The IUPAC name of 1-(4-ethylphenyl)-3-[(2S)-2-(4-fluorophenyl)-2-morpholin-4-ium-4-ylethyl]thiourea (CID 8684247) is 1-(4-ethylphenyl)-3-[(2S)-2-(4-fluorophenyl)-2-morpholin-4-ium-4-ylethyl]thiourea.
What is the SMILES notation for 1-(4-ethylphenyl)-3-[(2S)-2-(4-fluorophenyl)-2-morpholin-4-ium-4-ylethyl]thiourea?
The canonical SMILES for 1-(4-ethylphenyl)-3-[(2S)-2-(4-fluorophenyl)-2-morpholin-4-ium-4-ylethyl]thiourea is CCc1ccc(NC(=S)NC[C@H](c2ccc(F)cc2)[NH+]2CCOCC2)cc1.
What is the InChIKey of 1-(4-ethylphenyl)-3-[(2S)-2-(4-fluorophenyl)-2-morpholin-4-ium-4-ylethyl]thiourea?
The InChIKey is IIYNLHXPOQRYMG-HXUWFJFHSA-O. The full InChI is InChI=1S/C21H26FN3OS/c1-2-16-3-9-19(10-4-16)24-21(27)23-15-20(25-11-13-26-14-12-25)17-5-7-18(22)8-6-17/h3-10,20H,2,11-15H2,1H3,(H2,23,24,27)/p+1/t20-/m1/s1.
What are the key properties of 1-(4-ethylphenyl)-3-[(2S)-2-(4-fluorophenyl)-2-morpholin-4-ium-4-ylethyl]thiourea?
1-(4-ethylphenyl)-3-[(2S)-2-(4-fluorophenyl)-2-morpholin-4-ium-4-ylethyl]thiourea has a molecular weight of 388.53 g/mol, XLogP of 2.33, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethylphenyl)-3-[(2S)-2-(4-fluorophenyl)-2-morpholin-4-ium-4-ylethyl]thiourea is sourced from PubChem (CID 8684247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).