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

C21H27N3OS — CID 4839744

IUPAC1-benzyl-3-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]thiourea
SMILESCOc1ccc(C(CNC(=S)NCc2ccccc2)N2CCCC2)cc1
InChIInChI=1S/C21H27N3OS/c1-25-19-11-9-18(10-12-19)20(24-13-5-6-14-24)16-23-21(26)22-15-17-7-3-2-4-8-17/h2-4,7-12,20H,5-6,13-16H2,1H3,(H2,22,23,26)
InChIKeyDWXSWTXNVTTWDK-UHFFFAOYSA-N
MW369.53 g/mol
LogP3.50
Rot. Bonds7

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

1-benzyl-3-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]thiourea (PubChem CID 4839744) has the molecular formula C21H27N3OS and a molecular weight of 369.53 g/mol. Its IUPAC name is 1-benzyl-3-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]thiourea.

Molecular Properties

Compound Name1-benzyl-3-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]thiourea
PubChem CID4839744
Molecular FormulaC21H27N3OS
Molecular Weight369.53 g/mol
Exact Mass369.19
IUPAC Name1-benzyl-3-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]thiourea
SMILESCOc1ccc(C(CNC(=S)NCc2ccccc2)N2CCCC2)cc1
InChIInChI=1S/C21H27N3OS/c1-25-19-11-9-18(10-12-19)20(24-13-5-6-14-24)16-23-21(26)22-15-17-7-3-2-4-8-17/h2-4,7-12,20H,5-6,13-16H2,1H3,(H2,22,23,26)
InChIKeyDWXSWTXNVTTWDK-UHFFFAOYSA-N
XLogP3.50
TPSA36.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.53
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-benzyl-3-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]thiourea?
The IUPAC name of 1-benzyl-3-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]thiourea (CID 4839744) is 1-benzyl-3-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]thiourea.
What is the SMILES notation for 1-benzyl-3-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]thiourea?
The canonical SMILES for 1-benzyl-3-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]thiourea is COc1ccc(C(CNC(=S)NCc2ccccc2)N2CCCC2)cc1.
What is the InChIKey of 1-benzyl-3-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]thiourea?
The InChIKey is DWXSWTXNVTTWDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3OS/c1-25-19-11-9-18(10-12-19)20(24-13-5-6-14-24)16-23-21(26)22-15-17-7-3-2-4-8-17/h2-4,7-12,20H,5-6,13-16H2,1H3,(H2,22,23,26).
What are the key properties of 1-benzyl-3-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]thiourea?
1-benzyl-3-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]thiourea has a molecular weight of 369.53 g/mol, XLogP of 3.50, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]thiourea is sourced from PubChem (CID 4839744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).