1-(2,3-dimethylphenyl)-3-[(2S)-2-(4-methoxyphenyl)-2-morpholin-4-ium-4-ylethyl]thiourea

C22H30N3O2S+ — CID 8683632

IUPAC1-(2,3-dimethylphenyl)-3-[(2S)-2-(4-methoxyphenyl)-2-morpholin-4-ium-4-ylethyl]thiourea
SMILESCOc1ccc([C@@H](CNC(=S)Nc2cccc(C)c2C)[NH+]2CCOCC2)cc1
InChIInChI=1S/C22H29N3O2S/c1-16-5-4-6-20(17(16)2)24-22(28)23-15-21(25-11-13-27-14-12-25)18-7-9-19(26-3)10-8-18/h4-10,21H,11-15H2,1-3H3,(H2,23,24,28)/p+1/t21-/m1/s1
InChIKeyOYJZGTAYOTWBBB-OAQYLSRUSA-O
MW400.57 g/mol
LogP2.25
Rot. Bonds6

About 1-(2,3-dimethylphenyl)-3-[(2S)-2-(4-methoxyphenyl)-2-morpholin-4-ium-4-ylethyl]thiourea

1-(2,3-dimethylphenyl)-3-[(2S)-2-(4-methoxyphenyl)-2-morpholin-4-ium-4-ylethyl]thiourea (PubChem CID 8683632) has the molecular formula C22H30N3O2S+ and a molecular weight of 400.57 g/mol. Its IUPAC name is 1-(2,3-dimethylphenyl)-3-[(2S)-2-(4-methoxyphenyl)-2-morpholin-4-ium-4-ylethyl]thiourea.

Molecular Properties

Compound Name1-(2,3-dimethylphenyl)-3-[(2S)-2-(4-methoxyphenyl)-2-morpholin-4-ium-4-ylethyl]thiourea
PubChem CID8683632
Molecular FormulaC22H30N3O2S+
Molecular Weight400.57 g/mol
Exact Mass400.21
IUPAC Name1-(2,3-dimethylphenyl)-3-[(2S)-2-(4-methoxyphenyl)-2-morpholin-4-ium-4-ylethyl]thiourea
SMILESCOc1ccc([C@@H](CNC(=S)Nc2cccc(C)c2C)[NH+]2CCOCC2)cc1
InChIInChI=1S/C22H29N3O2S/c1-16-5-4-6-20(17(16)2)24-22(28)23-15-21(25-11-13-27-14-12-25)18-7-9-19(26-3)10-8-18/h4-10,21H,11-15H2,1-3H3,(H2,23,24,28)/p+1/t21-/m1/s1
InChIKeyOYJZGTAYOTWBBB-OAQYLSRUSA-O
XLogP2.25
TPSA46.96 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.57
LogP ≤ 52.25
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-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-[(2R)-2-(4-fluorophenyl)-2-morpholin-4-ium-4-ylethyl]-3-(3-methoxyphenyl)thiourea
CID 8684221
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-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3-(2-methylphenyl)thiourea
CID 8681958
N-[(2R)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ium-4-ylethyl]-4-methoxybenzamide
CID 7496626
2-(1,3-dioxoisoindol-2-yl)-N-[(2R)-2-(4-methoxyphenyl)-2-morpholin-4-ium-4-ylethyl]acetamide
CID 9125179
1-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ium-1-ylethyl]-3-(4-methoxyphenyl)thiourea
CID 2440649
1-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ium-1-ylethyl]-3-(2-methylphenyl)thiourea
CID 8628742
1-(2,3-dimethylphenyl)-3-(2-hydroxy-2-phenylethyl)thiourea
CID 4160327
1-(2,2-diethoxyethyl)-3-(2,3-dimethylphenyl)thiourea
CID 4844611

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dimethylphenyl)-3-[(2S)-2-(4-methoxyphenyl)-2-morpholin-4-ium-4-ylethyl]thiourea?
The IUPAC name of 1-(2,3-dimethylphenyl)-3-[(2S)-2-(4-methoxyphenyl)-2-morpholin-4-ium-4-ylethyl]thiourea (CID 8683632) is 1-(2,3-dimethylphenyl)-3-[(2S)-2-(4-methoxyphenyl)-2-morpholin-4-ium-4-ylethyl]thiourea.
What is the SMILES notation for 1-(2,3-dimethylphenyl)-3-[(2S)-2-(4-methoxyphenyl)-2-morpholin-4-ium-4-ylethyl]thiourea?
The canonical SMILES for 1-(2,3-dimethylphenyl)-3-[(2S)-2-(4-methoxyphenyl)-2-morpholin-4-ium-4-ylethyl]thiourea is COc1ccc([C@@H](CNC(=S)Nc2cccc(C)c2C)[NH+]2CCOCC2)cc1.
What is the InChIKey of 1-(2,3-dimethylphenyl)-3-[(2S)-2-(4-methoxyphenyl)-2-morpholin-4-ium-4-ylethyl]thiourea?
The InChIKey is OYJZGTAYOTWBBB-OAQYLSRUSA-O. The full InChI is InChI=1S/C22H29N3O2S/c1-16-5-4-6-20(17(16)2)24-22(28)23-15-21(25-11-13-27-14-12-25)18-7-9-19(26-3)10-8-18/h4-10,21H,11-15H2,1-3H3,(H2,23,24,28)/p+1/t21-/m1/s1.
What are the key properties of 1-(2,3-dimethylphenyl)-3-[(2S)-2-(4-methoxyphenyl)-2-morpholin-4-ium-4-ylethyl]thiourea?
1-(2,3-dimethylphenyl)-3-[(2S)-2-(4-methoxyphenyl)-2-morpholin-4-ium-4-ylethyl]thiourea has a molecular weight of 400.57 g/mol, XLogP of 2.25, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dimethylphenyl)-3-[(2S)-2-(4-methoxyphenyl)-2-morpholin-4-ium-4-ylethyl]thiourea is sourced from PubChem (CID 8683632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).