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

C20H25ClN3O2S+ — CID 8788344

IUPAC1-(4-chlorophenyl)-3-[(2R)-2-(4-methoxyphenyl)-2-morpholin-4-ium-4-ylethyl]thiourea
SMILESCOc1ccc([C@H](CNC(=S)Nc2ccc(Cl)cc2)[NH+]2CCOCC2)cc1
InChIInChI=1S/C20H24ClN3O2S/c1-25-18-8-2-15(3-9-18)19(24-10-12-26-13-11-24)14-22-20(27)23-17-6-4-16(21)5-7-17/h2-9,19H,10-14H2,1H3,(H2,22,23,27)/p+1/t19-/m0/s1
InChIKeyZTJUBIWCRYNYPD-IBGZPJMESA-O
MW406.96 g/mol
LogP2.29
Rot. Bonds6

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

1-(4-chlorophenyl)-3-[(2R)-2-(4-methoxyphenyl)-2-morpholin-4-ium-4-ylethyl]thiourea (PubChem CID 8788344) has the molecular formula C20H25ClN3O2S+ and a molecular weight of 406.96 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-[(2R)-2-(4-methoxyphenyl)-2-morpholin-4-ium-4-ylethyl]thiourea.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-[(2R)-2-(4-methoxyphenyl)-2-morpholin-4-ium-4-ylethyl]thiourea
PubChem CID8788344
Molecular FormulaC20H25ClN3O2S+
Molecular Weight406.96 g/mol
Exact Mass406.14
IUPAC Name1-(4-chlorophenyl)-3-[(2R)-2-(4-methoxyphenyl)-2-morpholin-4-ium-4-ylethyl]thiourea
SMILESCOc1ccc([C@H](CNC(=S)Nc2ccc(Cl)cc2)[NH+]2CCOCC2)cc1
InChIInChI=1S/C20H24ClN3O2S/c1-25-18-8-2-15(3-9-18)19(24-10-12-26-13-11-24)14-22-20(27)23-17-6-4-16(21)5-7-17/h2-9,19H,10-14H2,1H3,(H2,22,23,27)/p+1/t19-/m0/s1
InChIKeyZTJUBIWCRYNYPD-IBGZPJMESA-O
XLogP2.29
TPSA46.96 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.96
LogP ≤ 52.29
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-(4-ethoxyphenyl)-3-[(2S)-2-(4-methoxyphenyl)-2-morpholin-4-ium-4-ylethyl]thiourea
CID 8683606
1-(4-chlorophenyl)-3-[(2S)-2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]thiourea
CID 8788342
1-(2,3-dimethylphenyl)-3-[(2S)-2-(4-methoxyphenyl)-2-morpholin-4-ium-4-ylethyl]thiourea
CID 8683632
1-[(2R)-2-(4-fluorophenyl)-2-morpholin-4-ium-4-ylethyl]-3-(3-methoxyphenyl)thiourea
CID 8684221
1-(4-ethylphenyl)-3-[(2S)-2-(4-fluorophenyl)-2-morpholin-4-ium-4-ylethyl]thiourea
CID 8684247
1-(3,5-dimethylphenyl)-3-[(2S)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ium-1-ylethyl]thiourea
CID 8681802
1-(3-methoxyphenyl)-3-[(2S)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ium-1-ylethyl]thiourea
CID 2455793
1-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ium-1-ylethyl]-3-(4-methoxyphenyl)thiourea
CID 2440649
2-(4-chlorophenyl)-N-[(2S)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ium-1-ylethyl]acetamide
CID 2494641
1-(3-chloro-4-methylphenyl)-3-[(2R)-2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]thiourea
CID 8788390
1-(4-chlorophenyl)-3-[(1S)-1-(4-methoxyphenyl)propyl]thiourea
CID 92693805
1-(4-chlorophenyl)-3-[1-(4-methoxyphenyl)propyl]thiourea
CID 133215502

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-[(2R)-2-(4-methoxyphenyl)-2-morpholin-4-ium-4-ylethyl]thiourea?
The IUPAC name of 1-(4-chlorophenyl)-3-[(2R)-2-(4-methoxyphenyl)-2-morpholin-4-ium-4-ylethyl]thiourea (CID 8788344) is 1-(4-chlorophenyl)-3-[(2R)-2-(4-methoxyphenyl)-2-morpholin-4-ium-4-ylethyl]thiourea.
What is the SMILES notation for 1-(4-chlorophenyl)-3-[(2R)-2-(4-methoxyphenyl)-2-morpholin-4-ium-4-ylethyl]thiourea?
The canonical SMILES for 1-(4-chlorophenyl)-3-[(2R)-2-(4-methoxyphenyl)-2-morpholin-4-ium-4-ylethyl]thiourea is COc1ccc([C@H](CNC(=S)Nc2ccc(Cl)cc2)[NH+]2CCOCC2)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-3-[(2R)-2-(4-methoxyphenyl)-2-morpholin-4-ium-4-ylethyl]thiourea?
The InChIKey is ZTJUBIWCRYNYPD-IBGZPJMESA-O. The full InChI is InChI=1S/C20H24ClN3O2S/c1-25-18-8-2-15(3-9-18)19(24-10-12-26-13-11-24)14-22-20(27)23-17-6-4-16(21)5-7-17/h2-9,19H,10-14H2,1H3,(H2,22,23,27)/p+1/t19-/m0/s1.
What are the key properties of 1-(4-chlorophenyl)-3-[(2R)-2-(4-methoxyphenyl)-2-morpholin-4-ium-4-ylethyl]thiourea?
1-(4-chlorophenyl)-3-[(2R)-2-(4-methoxyphenyl)-2-morpholin-4-ium-4-ylethyl]thiourea has a molecular weight of 406.96 g/mol, XLogP of 2.29, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-[(2R)-2-(4-methoxyphenyl)-2-morpholin-4-ium-4-ylethyl]thiourea is sourced from PubChem (CID 8788344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).