1-[(2R)-2-(4-fluorophenyl)-2-morpholin-4-ium-4-ylethyl]-3-(3-methoxyphenyl)thiourea

C20H25FN3O2S+ — CID 8684221

IUPAC1-[(2R)-2-(4-fluorophenyl)-2-morpholin-4-ium-4-ylethyl]-3-(3-methoxyphenyl)thiourea
SMILESCOc1cccc(NC(=S)NC[C@@H](c2ccc(F)cc2)[NH+]2CCOCC2)c1
InChIInChI=1S/C20H24FN3O2S/c1-25-18-4-2-3-17(13-18)23-20(27)22-14-19(24-9-11-26-12-10-24)15-5-7-16(21)8-6-15/h2-8,13,19H,9-12,14H2,1H3,(H2,22,23,27)/p+1/t19-/m0/s1
InChIKeyLBLVDBPMORLZDI-IBGZPJMESA-O
MW390.50 g/mol
LogP1.78
Rot. Bonds6

About 1-[(2R)-2-(4-fluorophenyl)-2-morpholin-4-ium-4-ylethyl]-3-(3-methoxyphenyl)thiourea

1-[(2R)-2-(4-fluorophenyl)-2-morpholin-4-ium-4-ylethyl]-3-(3-methoxyphenyl)thiourea (PubChem CID 8684221) has the molecular formula C20H25FN3O2S+ and a molecular weight of 390.50 g/mol. Its IUPAC name is 1-[(2R)-2-(4-fluorophenyl)-2-morpholin-4-ium-4-ylethyl]-3-(3-methoxyphenyl)thiourea.

Molecular Properties

Compound Name1-[(2R)-2-(4-fluorophenyl)-2-morpholin-4-ium-4-ylethyl]-3-(3-methoxyphenyl)thiourea
PubChem CID8684221
Molecular FormulaC20H25FN3O2S+
Molecular Weight390.50 g/mol
Exact Mass390.16
IUPAC Name1-[(2R)-2-(4-fluorophenyl)-2-morpholin-4-ium-4-ylethyl]-3-(3-methoxyphenyl)thiourea
SMILESCOc1cccc(NC(=S)NC[C@@H](c2ccc(F)cc2)[NH+]2CCOCC2)c1
InChIInChI=1S/C20H24FN3O2S/c1-25-18-4-2-3-17(13-18)23-20(27)22-14-19(24-9-11-26-12-10-24)15-5-7-16(21)8-6-15/h2-8,13,19H,9-12,14H2,1H3,(H2,22,23,27)/p+1/t19-/m0/s1
InChIKeyLBLVDBPMORLZDI-IBGZPJMESA-O
XLogP1.78
TPSA46.96 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.50
LogP ≤ 51.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(3-methoxyphenyl)-3-[(2S)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ium-1-ylethyl]thiourea
CID 2455793
1-(4-ethylphenyl)-3-[(2S)-2-(4-fluorophenyl)-2-morpholin-4-ium-4-ylethyl]thiourea
CID 8684247
1-(4-chlorophenyl)-3-[(2R)-2-(4-methoxyphenyl)-2-morpholin-4-ium-4-ylethyl]thiourea
CID 8788344
1-(4-ethoxyphenyl)-3-[(2S)-2-(4-methoxyphenyl)-2-morpholin-4-ium-4-ylethyl]thiourea
CID 8683606
1-(2,3-dimethylphenyl)-3-[(2S)-2-(4-methoxyphenyl)-2-morpholin-4-ium-4-ylethyl]thiourea
CID 8683632
1-(3,5-dimethylphenyl)-3-[(2S)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ium-1-ylethyl]thiourea
CID 8681802
N'-(3-fluorophenyl)-N-[(2R)-2-(4-methoxyphenyl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]oxamide
CID 8670130
N-[(2R)-2-(4-fluorophenyl)-2-morpholin-4-ium-4-ylethyl]-2-methoxy-4-methylsulfanylbenzamide
CID 8000207
1-[(2S)-2-(2-methoxyphenyl)-2-pyrrolidin-1-ium-1-ylethyl]-3-(3-methylphenyl)thiourea
CID 7943800
1-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ium-1-ylethyl]-3-(4-methoxyphenyl)thiourea
CID 2440649
N'-(3-methoxyphenyl)-N-(2-morpholin-4-ium-4-ylethyl)oxamide
CID 7160825
N-[(2R)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ium-4-ylethyl]-2-(4-fluorophenyl)acetamide
CID 7496720

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-(4-fluorophenyl)-2-morpholin-4-ium-4-ylethyl]-3-(3-methoxyphenyl)thiourea?
The IUPAC name of 1-[(2R)-2-(4-fluorophenyl)-2-morpholin-4-ium-4-ylethyl]-3-(3-methoxyphenyl)thiourea (CID 8684221) is 1-[(2R)-2-(4-fluorophenyl)-2-morpholin-4-ium-4-ylethyl]-3-(3-methoxyphenyl)thiourea.
What is the SMILES notation for 1-[(2R)-2-(4-fluorophenyl)-2-morpholin-4-ium-4-ylethyl]-3-(3-methoxyphenyl)thiourea?
The canonical SMILES for 1-[(2R)-2-(4-fluorophenyl)-2-morpholin-4-ium-4-ylethyl]-3-(3-methoxyphenyl)thiourea is COc1cccc(NC(=S)NC[C@@H](c2ccc(F)cc2)[NH+]2CCOCC2)c1.
What is the InChIKey of 1-[(2R)-2-(4-fluorophenyl)-2-morpholin-4-ium-4-ylethyl]-3-(3-methoxyphenyl)thiourea?
The InChIKey is LBLVDBPMORLZDI-IBGZPJMESA-O. The full InChI is InChI=1S/C20H24FN3O2S/c1-25-18-4-2-3-17(13-18)23-20(27)22-14-19(24-9-11-26-12-10-24)15-5-7-16(21)8-6-15/h2-8,13,19H,9-12,14H2,1H3,(H2,22,23,27)/p+1/t19-/m0/s1.
What are the key properties of 1-[(2R)-2-(4-fluorophenyl)-2-morpholin-4-ium-4-ylethyl]-3-(3-methoxyphenyl)thiourea?
1-[(2R)-2-(4-fluorophenyl)-2-morpholin-4-ium-4-ylethyl]-3-(3-methoxyphenyl)thiourea has a molecular weight of 390.50 g/mol, XLogP of 1.78, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2-(4-fluorophenyl)-2-morpholin-4-ium-4-ylethyl]-3-(3-methoxyphenyl)thiourea is sourced from PubChem (CID 8684221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).