1-(3,5-dimethylphenyl)-3-[(2S)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ium-1-ylethyl]thiourea

C22H30N3OS+ — CID 8681802

IUPAC1-(3,5-dimethylphenyl)-3-[(2S)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ium-1-ylethyl]thiourea
SMILESCOc1ccc([C@@H](CNC(=S)Nc2cc(C)cc(C)c2)[NH+]2CCCC2)cc1
InChIInChI=1S/C22H29N3OS/c1-16-12-17(2)14-19(13-16)24-22(27)23-15-21(25-10-4-5-11-25)18-6-8-20(26-3)9-7-18/h6-9,12-14,21H,4-5,10-11,15H2,1-3H3,(H2,23,24,27)/p+1/t21-/m1/s1
InChIKeyYVVUUONKQWUEBY-OAQYLSRUSA-O
MW384.57 g/mol
LogP3.02
Rot. Bonds6

About 1-(3,5-dimethylphenyl)-3-[(2S)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ium-1-ylethyl]thiourea

1-(3,5-dimethylphenyl)-3-[(2S)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ium-1-ylethyl]thiourea (PubChem CID 8681802) has the molecular formula C22H30N3OS+ and a molecular weight of 384.57 g/mol. Its IUPAC name is 1-(3,5-dimethylphenyl)-3-[(2S)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ium-1-ylethyl]thiourea.

Molecular Properties

Compound Name1-(3,5-dimethylphenyl)-3-[(2S)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ium-1-ylethyl]thiourea
PubChem CID8681802
Molecular FormulaC22H30N3OS+
Molecular Weight384.57 g/mol
Exact Mass384.21
IUPAC Name1-(3,5-dimethylphenyl)-3-[(2S)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ium-1-ylethyl]thiourea
SMILESCOc1ccc([C@@H](CNC(=S)Nc2cc(C)cc(C)c2)[NH+]2CCCC2)cc1
InChIInChI=1S/C22H29N3OS/c1-16-12-17(2)14-19(13-16)24-22(27)23-15-21(25-10-4-5-11-25)18-6-8-20(26-3)9-7-18/h6-9,12-14,21H,4-5,10-11,15H2,1-3H3,(H2,23,24,27)/p+1/t21-/m1/s1
InChIKeyYVVUUONKQWUEBY-OAQYLSRUSA-O
XLogP3.02
TPSA37.73 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.57
LogP ≤ 53.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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-(3,5-dimethylphenyl)-3-[(2S)-2-(furan-2-yl)-2-piperidin-1-ium-1-ylethyl]thiourea
CID 8683308
1-(4-chlorophenyl)-3-[(2R)-2-(4-methoxyphenyl)-2-morpholin-4-ium-4-ylethyl]thiourea
CID 8788344
1-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ium-1-ylethyl]-3-(4-methoxyphenyl)thiourea
CID 2440649
1-(4-ethoxyphenyl)-3-[(2S)-2-(4-methoxyphenyl)-2-morpholin-4-ium-4-ylethyl]thiourea
CID 8683606
1-[(2S)-2-(2-methoxyphenyl)-2-pyrrolidin-1-ium-1-ylethyl]-3-(3-methylphenyl)thiourea
CID 7943800
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-(3,5-dimethylphenyl)-3-[(1S)-1-(4-methoxyphenyl)propyl]thiourea
CID 9218189
2-(4-chlorophenyl)-N-[(2S)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ium-1-ylethyl]acetamide
CID 2494641
1-(3-methylphenyl)-3-[(2S)-2-pyrrolidin-1-ium-1-yl-2-thiophen-2-ylethyl]thiourea
CID 8657261
1-(3-methylphenyl)-3-[(2R)-2-pyrrolidin-1-ium-1-yl-2-thiophen-2-ylethyl]thiourea
CID 8657265

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethylphenyl)-3-[(2S)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ium-1-ylethyl]thiourea?
The IUPAC name of 1-(3,5-dimethylphenyl)-3-[(2S)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ium-1-ylethyl]thiourea (CID 8681802) is 1-(3,5-dimethylphenyl)-3-[(2S)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ium-1-ylethyl]thiourea.
What is the SMILES notation for 1-(3,5-dimethylphenyl)-3-[(2S)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ium-1-ylethyl]thiourea?
The canonical SMILES for 1-(3,5-dimethylphenyl)-3-[(2S)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ium-1-ylethyl]thiourea is COc1ccc([C@@H](CNC(=S)Nc2cc(C)cc(C)c2)[NH+]2CCCC2)cc1.
What is the InChIKey of 1-(3,5-dimethylphenyl)-3-[(2S)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ium-1-ylethyl]thiourea?
The InChIKey is YVVUUONKQWUEBY-OAQYLSRUSA-O. The full InChI is InChI=1S/C22H29N3OS/c1-16-12-17(2)14-19(13-16)24-22(27)23-15-21(25-10-4-5-11-25)18-6-8-20(26-3)9-7-18/h6-9,12-14,21H,4-5,10-11,15H2,1-3H3,(H2,23,24,27)/p+1/t21-/m1/s1.
What are the key properties of 1-(3,5-dimethylphenyl)-3-[(2S)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ium-1-ylethyl]thiourea?
1-(3,5-dimethylphenyl)-3-[(2S)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ium-1-ylethyl]thiourea has a molecular weight of 384.57 g/mol, XLogP of 3.02, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethylphenyl)-3-[(2S)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ium-1-ylethyl]thiourea is sourced from PubChem (CID 8681802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).