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

C22H30N3O3S+ — CID 8683606

IUPAC1-(4-ethoxyphenyl)-3-[(2S)-2-(4-methoxyphenyl)-2-morpholin-4-ium-4-ylethyl]thiourea
SMILESCCOc1ccc(NC(=S)NC[C@H](c2ccc(OC)cc2)[NH+]2CCOCC2)cc1
InChIInChI=1S/C22H29N3O3S/c1-3-28-20-10-6-18(7-11-20)24-22(29)23-16-21(25-12-14-27-15-13-25)17-4-8-19(26-2)9-5-17/h4-11,21H,3,12-16H2,1-2H3,(H2,23,24,29)/p+1/t21-/m1/s1
InChIKeyLLMGHDAKNMUHKQ-OAQYLSRUSA-O
MW416.57 g/mol
LogP2.04
Rot. Bonds8

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

1-(4-ethoxyphenyl)-3-[(2S)-2-(4-methoxyphenyl)-2-morpholin-4-ium-4-ylethyl]thiourea (PubChem CID 8683606) has the molecular formula C22H30N3O3S+ and a molecular weight of 416.57 g/mol. Its IUPAC name is 1-(4-ethoxyphenyl)-3-[(2S)-2-(4-methoxyphenyl)-2-morpholin-4-ium-4-ylethyl]thiourea.

Molecular Properties

Compound Name1-(4-ethoxyphenyl)-3-[(2S)-2-(4-methoxyphenyl)-2-morpholin-4-ium-4-ylethyl]thiourea
PubChem CID8683606
Molecular FormulaC22H30N3O3S+
Molecular Weight416.57 g/mol
Exact Mass416.20
IUPAC Name1-(4-ethoxyphenyl)-3-[(2S)-2-(4-methoxyphenyl)-2-morpholin-4-ium-4-ylethyl]thiourea
SMILESCCOc1ccc(NC(=S)NC[C@H](c2ccc(OC)cc2)[NH+]2CCOCC2)cc1
InChIInChI=1S/C22H29N3O3S/c1-3-28-20-10-6-18(7-11-20)24-22(29)23-16-21(25-12-14-27-15-13-25)17-4-8-19(26-2)9-5-17/h4-11,21H,3,12-16H2,1-2H3,(H2,23,24,29)/p+1/t21-/m1/s1
InChIKeyLLMGHDAKNMUHKQ-OAQYLSRUSA-O
XLogP2.04
TPSA56.19 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.57
LogP ≤ 52.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-(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-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ium-1-ylethyl]-3-(4-methoxyphenyl)thiourea
CID 2440649
1-(3-methoxyphenyl)-3-[(2S)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ium-1-ylethyl]thiourea
CID 2455793
1-(4-ethoxyphenyl)-3-[(1S,2R)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-yl]thiourea
CID 8656522
1-(4-ethoxyphenyl)-3-[(1R,2R)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-yl]thiourea
CID 8656513
1-(4-ethoxyphenyl)-3-[(2R)-2-(4-methylpiperazine-1,4-diium-1-yl)-2-thiophen-2-ylethyl]thiourea
CID 8656924
1-(4-ethoxyphenyl)-3-[(2R)-2-hydroxypropyl]thiourea
CID 8615001
1-[4-(4-ethoxyphenoxy)phenyl]-3-[(4-methoxyphenyl)methyl]thiourea
CID 18274591

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethoxyphenyl)-3-[(2S)-2-(4-methoxyphenyl)-2-morpholin-4-ium-4-ylethyl]thiourea?
The IUPAC name of 1-(4-ethoxyphenyl)-3-[(2S)-2-(4-methoxyphenyl)-2-morpholin-4-ium-4-ylethyl]thiourea (CID 8683606) is 1-(4-ethoxyphenyl)-3-[(2S)-2-(4-methoxyphenyl)-2-morpholin-4-ium-4-ylethyl]thiourea.
What is the SMILES notation for 1-(4-ethoxyphenyl)-3-[(2S)-2-(4-methoxyphenyl)-2-morpholin-4-ium-4-ylethyl]thiourea?
The canonical SMILES for 1-(4-ethoxyphenyl)-3-[(2S)-2-(4-methoxyphenyl)-2-morpholin-4-ium-4-ylethyl]thiourea is CCOc1ccc(NC(=S)NC[C@H](c2ccc(OC)cc2)[NH+]2CCOCC2)cc1.
What is the InChIKey of 1-(4-ethoxyphenyl)-3-[(2S)-2-(4-methoxyphenyl)-2-morpholin-4-ium-4-ylethyl]thiourea?
The InChIKey is LLMGHDAKNMUHKQ-OAQYLSRUSA-O. The full InChI is InChI=1S/C22H29N3O3S/c1-3-28-20-10-6-18(7-11-20)24-22(29)23-16-21(25-12-14-27-15-13-25)17-4-8-19(26-2)9-5-17/h4-11,21H,3,12-16H2,1-2H3,(H2,23,24,29)/p+1/t21-/m1/s1.
What are the key properties of 1-(4-ethoxyphenyl)-3-[(2S)-2-(4-methoxyphenyl)-2-morpholin-4-ium-4-ylethyl]thiourea?
1-(4-ethoxyphenyl)-3-[(2S)-2-(4-methoxyphenyl)-2-morpholin-4-ium-4-ylethyl]thiourea has a molecular weight of 416.57 g/mol, XLogP of 2.04, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethoxyphenyl)-3-[(2S)-2-(4-methoxyphenyl)-2-morpholin-4-ium-4-ylethyl]thiourea is sourced from PubChem (CID 8683606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).