1-(4-methylphenyl)-3-[[1-(1-phenylethyl)pyrrolidin-3-yl]methyl]thiourea

C21H27N3S — CID 4559470

IUPAC1-(4-methylphenyl)-3-[[1-(1-phenylethyl)pyrrolidin-3-yl]methyl]thiourea
SMILESCc1ccc(NC(=S)NCC2CCN(C(C)c3ccccc3)C2)cc1
InChIInChI=1S/C21H27N3S/c1-16-8-10-20(11-9-16)23-21(25)22-14-18-12-13-24(15-18)17(2)19-6-4-3-5-7-19/h3-11,17-18H,12-15H2,1-2H3,(H2,22,23,25)
InChIKeyLLJBGGAIUMJLND-UHFFFAOYSA-N
MW353.54 g/mol
LogP4.36
Rot. Bonds5

About 1-(4-methylphenyl)-3-[[1-(1-phenylethyl)pyrrolidin-3-yl]methyl]thiourea

1-(4-methylphenyl)-3-[[1-(1-phenylethyl)pyrrolidin-3-yl]methyl]thiourea (PubChem CID 4559470) has the molecular formula C21H27N3S and a molecular weight of 353.54 g/mol. Its IUPAC name is 1-(4-methylphenyl)-3-[[1-(1-phenylethyl)pyrrolidin-3-yl]methyl]thiourea.

Molecular Properties

Compound Name1-(4-methylphenyl)-3-[[1-(1-phenylethyl)pyrrolidin-3-yl]methyl]thiourea
PubChem CID4559470
Molecular FormulaC21H27N3S
Molecular Weight353.54 g/mol
Exact Mass353.19
IUPAC Name1-(4-methylphenyl)-3-[[1-(1-phenylethyl)pyrrolidin-3-yl]methyl]thiourea
SMILESCc1ccc(NC(=S)NCC2CCN(C(C)c3ccccc3)C2)cc1
InChIInChI=1S/C21H27N3S/c1-16-8-10-20(11-9-16)23-21(25)22-14-18-12-13-24(15-18)17(2)19-6-4-3-5-7-19/h3-11,17-18H,12-15H2,1-2H3,(H2,22,23,25)
InChIKeyLLJBGGAIUMJLND-UHFFFAOYSA-N
XLogP4.36
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.54
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)-3-[[1-(1-phenylethyl)pyrrolidin-3-yl]methyl]thiourea?
The IUPAC name of 1-(4-methylphenyl)-3-[[1-(1-phenylethyl)pyrrolidin-3-yl]methyl]thiourea (CID 4559470) is 1-(4-methylphenyl)-3-[[1-(1-phenylethyl)pyrrolidin-3-yl]methyl]thiourea.
What is the SMILES notation for 1-(4-methylphenyl)-3-[[1-(1-phenylethyl)pyrrolidin-3-yl]methyl]thiourea?
The canonical SMILES for 1-(4-methylphenyl)-3-[[1-(1-phenylethyl)pyrrolidin-3-yl]methyl]thiourea is Cc1ccc(NC(=S)NCC2CCN(C(C)c3ccccc3)C2)cc1.
What is the InChIKey of 1-(4-methylphenyl)-3-[[1-(1-phenylethyl)pyrrolidin-3-yl]methyl]thiourea?
The InChIKey is LLJBGGAIUMJLND-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3S/c1-16-8-10-20(11-9-16)23-21(25)22-14-18-12-13-24(15-18)17(2)19-6-4-3-5-7-19/h3-11,17-18H,12-15H2,1-2H3,(H2,22,23,25).
What are the key properties of 1-(4-methylphenyl)-3-[[1-(1-phenylethyl)pyrrolidin-3-yl]methyl]thiourea?
1-(4-methylphenyl)-3-[[1-(1-phenylethyl)pyrrolidin-3-yl]methyl]thiourea has a molecular weight of 353.54 g/mol, XLogP of 4.36, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-3-[[1-(1-phenylethyl)pyrrolidin-3-yl]methyl]thiourea is sourced from PubChem (CID 4559470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).