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

C21H28N3O2S+ — CID 2455793

IUPAC1-(3-methoxyphenyl)-3-[(2S)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ium-1-ylethyl]thiourea
SMILESCOc1ccc([C@@H](CNC(=S)Nc2cccc(OC)c2)[NH+]2CCCC2)cc1
InChIInChI=1S/C21H27N3O2S/c1-25-18-10-8-16(9-11-18)20(24-12-3-4-13-24)15-22-21(27)23-17-6-5-7-19(14-17)26-2/h5-11,14,20H,3-4,12-13,15H2,1-2H3,(H2,22,23,27)/p+1/t20-/m1/s1
InChIKeyQTKGWSKBNPBYIJ-HXUWFJFHSA-O
MW386.54 g/mol
LogP2.41
Rot. Bonds7

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

1-(3-methoxyphenyl)-3-[(2S)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ium-1-ylethyl]thiourea (PubChem CID 2455793) has the molecular formula C21H28N3O2S+ and a molecular weight of 386.54 g/mol. Its IUPAC name is 1-(3-methoxyphenyl)-3-[(2S)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ium-1-ylethyl]thiourea.

Molecular Properties

Compound Name1-(3-methoxyphenyl)-3-[(2S)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ium-1-ylethyl]thiourea
PubChem CID2455793
Molecular FormulaC21H28N3O2S+
Molecular Weight386.54 g/mol
Exact Mass386.19
IUPAC Name1-(3-methoxyphenyl)-3-[(2S)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ium-1-ylethyl]thiourea
SMILESCOc1ccc([C@@H](CNC(=S)Nc2cccc(OC)c2)[NH+]2CCCC2)cc1
InChIInChI=1S/C21H27N3O2S/c1-25-18-10-8-16(9-11-18)20(24-12-3-4-13-24)15-22-21(27)23-17-6-5-7-19(14-17)26-2/h5-11,14,20H,3-4,12-13,15H2,1-2H3,(H2,22,23,27)/p+1/t20-/m1/s1
InChIKeyQTKGWSKBNPBYIJ-HXUWFJFHSA-O
XLogP2.41
TPSA46.96 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.54
LogP ≤ 52.41
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-(3,5-dimethylphenyl)-3-[(2S)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ium-1-ylethyl]thiourea
CID 8681802
1-[(2R)-2-(4-fluorophenyl)-2-morpholin-4-ium-4-ylethyl]-3-(3-methoxyphenyl)thiourea
CID 8684221
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
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
N'-(3-fluorophenyl)-N-[(2R)-2-(4-methoxyphenyl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]oxamide
CID 8670130
1-(3-methoxyphenyl)-3-(4-methoxyphenyl)thiourea
CID 976451
1-(3-methylphenyl)-3-[(2R)-2-pyrrolidin-1-ium-1-yl-2-thiophen-2-ylethyl]thiourea
CID 8657265
1-(3-methylphenyl)-3-[(2S)-2-pyrrolidin-1-ium-1-yl-2-thiophen-2-ylethyl]thiourea
CID 8657261
1-[(2S)-2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-3-(3-methylphenyl)thiourea
CID 8683575

Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxyphenyl)-3-[(2S)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ium-1-ylethyl]thiourea?
The IUPAC name of 1-(3-methoxyphenyl)-3-[(2S)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ium-1-ylethyl]thiourea (CID 2455793) is 1-(3-methoxyphenyl)-3-[(2S)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ium-1-ylethyl]thiourea.
What is the SMILES notation for 1-(3-methoxyphenyl)-3-[(2S)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ium-1-ylethyl]thiourea?
The canonical SMILES for 1-(3-methoxyphenyl)-3-[(2S)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ium-1-ylethyl]thiourea is COc1ccc([C@@H](CNC(=S)Nc2cccc(OC)c2)[NH+]2CCCC2)cc1.
What is the InChIKey of 1-(3-methoxyphenyl)-3-[(2S)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ium-1-ylethyl]thiourea?
The InChIKey is QTKGWSKBNPBYIJ-HXUWFJFHSA-O. The full InChI is InChI=1S/C21H27N3O2S/c1-25-18-10-8-16(9-11-18)20(24-12-3-4-13-24)15-22-21(27)23-17-6-5-7-19(14-17)26-2/h5-11,14,20H,3-4,12-13,15H2,1-2H3,(H2,22,23,27)/p+1/t20-/m1/s1.
What are the key properties of 1-(3-methoxyphenyl)-3-[(2S)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ium-1-ylethyl]thiourea?
1-(3-methoxyphenyl)-3-[(2S)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ium-1-ylethyl]thiourea has a molecular weight of 386.54 g/mol, XLogP of 2.41, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxyphenyl)-3-[(2S)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ium-1-ylethyl]thiourea is sourced from PubChem (CID 2455793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).