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

C21H28N3OS+ — CID 7943800

IUPAC1-[(2S)-2-(2-methoxyphenyl)-2-pyrrolidin-1-ium-1-ylethyl]-3-(3-methylphenyl)thiourea
SMILESCOc1ccccc1[C@@H](CNC(=S)Nc1cccc(C)c1)[NH+]1CCCC1
InChIInChI=1S/C21H27N3OS/c1-16-8-7-9-17(14-16)23-21(26)22-15-19(24-12-5-6-13-24)18-10-3-4-11-20(18)25-2/h3-4,7-11,14,19H,5-6,12-13,15H2,1-2H3,(H2,22,23,26)/p+1/t19-/m1/s1
InChIKeyDMSFLVUCFFVDCA-LJQANCHMSA-O
MW370.54 g/mol
LogP2.71
Rot. Bonds6

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

1-[(2S)-2-(2-methoxyphenyl)-2-pyrrolidin-1-ium-1-ylethyl]-3-(3-methylphenyl)thiourea (PubChem CID 7943800) has the molecular formula C21H28N3OS+ and a molecular weight of 370.54 g/mol. Its IUPAC name is 1-[(2S)-2-(2-methoxyphenyl)-2-pyrrolidin-1-ium-1-ylethyl]-3-(3-methylphenyl)thiourea.

Molecular Properties

Compound Name1-[(2S)-2-(2-methoxyphenyl)-2-pyrrolidin-1-ium-1-ylethyl]-3-(3-methylphenyl)thiourea
PubChem CID7943800
Molecular FormulaC21H28N3OS+
Molecular Weight370.54 g/mol
Exact Mass370.19
IUPAC Name1-[(2S)-2-(2-methoxyphenyl)-2-pyrrolidin-1-ium-1-ylethyl]-3-(3-methylphenyl)thiourea
SMILESCOc1ccccc1[C@@H](CNC(=S)Nc1cccc(C)c1)[NH+]1CCCC1
InChIInChI=1S/C21H27N3OS/c1-16-8-7-9-17(14-16)23-21(26)22-15-19(24-12-5-6-13-24)18-10-3-4-11-20(18)25-2/h3-4,7-11,14,19H,5-6,12-13,15H2,1-2H3,(H2,22,23,26)/p+1/t19-/m1/s1
InChIKeyDMSFLVUCFFVDCA-LJQANCHMSA-O
XLogP2.71
TPSA37.73 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.54
LogP ≤ 52.71
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-[(2S)-2-(2-chlorophenyl)-2-pyrrolidin-1-ium-1-ylethyl]-3-(3-methylphenyl)thiourea
CID 8658670
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
1-(3-methoxyphenyl)-3-[(2S)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ium-1-ylethyl]thiourea
CID 2455793
1-(3,5-dimethylphenyl)-3-[(2S)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ium-1-ylethyl]thiourea
CID 8681802
[(1S)-2-[(3,5-dimethylphenyl)carbamothioylamino]-1-(2-methoxyphenyl)ethyl]-dimethylazanium
CID 8654993
1-(3,5-dimethylphenyl)-3-[(2S)-2-(furan-2-yl)-2-piperidin-1-ium-1-ylethyl]thiourea
CID 8683308
1-[(2R)-2-(4-fluorophenyl)-2-morpholin-4-ium-4-ylethyl]-3-(3-methoxyphenyl)thiourea
CID 8684221
[(1R)-1-(2-methoxyphenyl)-2-[(4-methylphenyl)carbamothioylamino]ethyl]-dimethylazanium
CID 8654931
N-[(2R)-2-(2-methoxyphenyl)-2-pyrrolidin-1-ium-1-ylethyl]-4-oxochromene-2-carboxamide
CID 9112454
N-[(2S)-2-(2-methoxyphenyl)-2-pyrrolidin-1-ium-1-ylethyl]-4-oxochromene-2-carboxamide
CID 9112450
1-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ium-1-ylethyl]-3-(4-methoxyphenyl)thiourea
CID 2440649

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-(2-methoxyphenyl)-2-pyrrolidin-1-ium-1-ylethyl]-3-(3-methylphenyl)thiourea?
The IUPAC name of 1-[(2S)-2-(2-methoxyphenyl)-2-pyrrolidin-1-ium-1-ylethyl]-3-(3-methylphenyl)thiourea (CID 7943800) is 1-[(2S)-2-(2-methoxyphenyl)-2-pyrrolidin-1-ium-1-ylethyl]-3-(3-methylphenyl)thiourea.
What is the SMILES notation for 1-[(2S)-2-(2-methoxyphenyl)-2-pyrrolidin-1-ium-1-ylethyl]-3-(3-methylphenyl)thiourea?
The canonical SMILES for 1-[(2S)-2-(2-methoxyphenyl)-2-pyrrolidin-1-ium-1-ylethyl]-3-(3-methylphenyl)thiourea is COc1ccccc1[C@@H](CNC(=S)Nc1cccc(C)c1)[NH+]1CCCC1.
What is the InChIKey of 1-[(2S)-2-(2-methoxyphenyl)-2-pyrrolidin-1-ium-1-ylethyl]-3-(3-methylphenyl)thiourea?
The InChIKey is DMSFLVUCFFVDCA-LJQANCHMSA-O. The full InChI is InChI=1S/C21H27N3OS/c1-16-8-7-9-17(14-16)23-21(26)22-15-19(24-12-5-6-13-24)18-10-3-4-11-20(18)25-2/h3-4,7-11,14,19H,5-6,12-13,15H2,1-2H3,(H2,22,23,26)/p+1/t19-/m1/s1.
What are the key properties of 1-[(2S)-2-(2-methoxyphenyl)-2-pyrrolidin-1-ium-1-ylethyl]-3-(3-methylphenyl)thiourea?
1-[(2S)-2-(2-methoxyphenyl)-2-pyrrolidin-1-ium-1-ylethyl]-3-(3-methylphenyl)thiourea has a molecular weight of 370.54 g/mol, XLogP of 2.71, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-(2-methoxyphenyl)-2-pyrrolidin-1-ium-1-ylethyl]-3-(3-methylphenyl)thiourea is sourced from PubChem (CID 7943800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).