1-(1-benzylpyrrolidin-3-yl)-3-(3-methoxyphenyl)thiourea

C19H23N3OS — CID 78747539

IUPAC1-(1-benzylpyrrolidin-3-yl)-3-(3-methoxyphenyl)thiourea
SMILESCOc1cccc(NC(=S)NC2CCN(Cc3ccccc3)C2)c1
InChIInChI=1S/C19H23N3OS/c1-23-18-9-5-8-16(12-18)20-19(24)21-17-10-11-22(14-17)13-15-6-3-2-4-7-15/h2-9,12,17H,10-11,13-14H2,1H3,(H2,20,21,24)
InChIKeyIJTQJSJNIDSEAR-UHFFFAOYSA-N
MW341.48 g/mol
LogP3.26
Rot. Bonds5

About 1-(1-benzylpyrrolidin-3-yl)-3-(3-methoxyphenyl)thiourea

1-(1-benzylpyrrolidin-3-yl)-3-(3-methoxyphenyl)thiourea (PubChem CID 78747539) has the molecular formula C19H23N3OS and a molecular weight of 341.48 g/mol. Its IUPAC name is 1-(1-benzylpyrrolidin-3-yl)-3-(3-methoxyphenyl)thiourea.

Molecular Properties

Compound Name1-(1-benzylpyrrolidin-3-yl)-3-(3-methoxyphenyl)thiourea
PubChem CID78747539
Molecular FormulaC19H23N3OS
Molecular Weight341.48 g/mol
Exact Mass341.16
IUPAC Name1-(1-benzylpyrrolidin-3-yl)-3-(3-methoxyphenyl)thiourea
SMILESCOc1cccc(NC(=S)NC2CCN(Cc3ccccc3)C2)c1
InChIInChI=1S/C19H23N3OS/c1-23-18-9-5-8-16(12-18)20-19(24)21-17-10-11-22(14-17)13-15-6-3-2-4-7-15/h2-9,12,17H,10-11,13-14H2,1H3,(H2,20,21,24)
InChIKeyIJTQJSJNIDSEAR-UHFFFAOYSA-N
XLogP3.26
TPSA36.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.48
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-[(3R)-1-benzylpyrrolidin-3-yl]-3-(2-methylphenyl)thiourea
CID 8657958
1-[(3-methoxyphenyl)methyl]-N-methylpyrrolidin-3-amine
CID 61029194
1-(3-methoxyphenyl)-3-(4-phenylcyclohexyl)thiourea
CID 45368524
N-(1-benzylpyrrolidin-3-yl)-2,5-dimethoxybenzamide
CID 18156341
4-[(4-benzylpiperazin-1-yl)methyl]-N-(3-methoxyphenyl)benzamide
CID 1362665
1-(1-benzylpyrrolidin-3-yl)-3-(3,4-dichlorophenyl)urea
CID 24528876
(3R)-1-[(3-methoxyphenyl)methyl]pyrrolidin-3-ol
CID 63365148
1-cyclopropyl-3-(3-phenoxyphenyl)thiourea
CID 115570462
2-(2-aminoethoxy)-N-(1-benzylpyrrolidin-3-yl)-4-methoxybenzamide
CID 118784879
1-(1-benzylpyrrolidin-3-yl)-3-(2,6-dimethylphenyl)urea
CID 23852464
4-[(3-methoxyphenyl)methyl]-N-phenylpiperazine-1-carbothioamide
CID 19289429
1-[(1R,5R)-8-[(4-methoxyphenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]-3-phenylthiourea
CID 7389566

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzylpyrrolidin-3-yl)-3-(3-methoxyphenyl)thiourea?
The IUPAC name of 1-(1-benzylpyrrolidin-3-yl)-3-(3-methoxyphenyl)thiourea (CID 78747539) is 1-(1-benzylpyrrolidin-3-yl)-3-(3-methoxyphenyl)thiourea.
What is the SMILES notation for 1-(1-benzylpyrrolidin-3-yl)-3-(3-methoxyphenyl)thiourea?
The canonical SMILES for 1-(1-benzylpyrrolidin-3-yl)-3-(3-methoxyphenyl)thiourea is COc1cccc(NC(=S)NC2CCN(Cc3ccccc3)C2)c1.
What is the InChIKey of 1-(1-benzylpyrrolidin-3-yl)-3-(3-methoxyphenyl)thiourea?
The InChIKey is IJTQJSJNIDSEAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3OS/c1-23-18-9-5-8-16(12-18)20-19(24)21-17-10-11-22(14-17)13-15-6-3-2-4-7-15/h2-9,12,17H,10-11,13-14H2,1H3,(H2,20,21,24).
What are the key properties of 1-(1-benzylpyrrolidin-3-yl)-3-(3-methoxyphenyl)thiourea?
1-(1-benzylpyrrolidin-3-yl)-3-(3-methoxyphenyl)thiourea has a molecular weight of 341.48 g/mol, XLogP of 3.26, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzylpyrrolidin-3-yl)-3-(3-methoxyphenyl)thiourea is sourced from PubChem (CID 78747539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).