1-(4-chlorophenyl)-3-[[(3R,4R)-1-methyl-4-thiophen-2-ylpyrrolidin-3-yl]methyl]urea

C17H20ClN3OS — CID 100829022

IUPAC1-(4-chlorophenyl)-3-[[(3R,4R)-1-methyl-4-thiophen-2-ylpyrrolidin-3-yl]methyl]urea
SMILESCN1C[C@@H](CNC(=O)Nc2ccc(Cl)cc2)[C@@H](c2cccs2)C1
InChIInChI=1S/C17H20ClN3OS/c1-21-10-12(15(11-21)16-3-2-8-23-16)9-19-17(22)20-14-6-4-13(18)5-7-14/h2-8,12,15H,9-11H2,1H3,(H2,19,20,22)/t12-,15+/m1/s1
InChIKeyMDTDDGVQXYLCJR-DOMZBBRYSA-N
MW349.89 g/mol
LogP3.87
Rot. Bonds4

About 1-(4-chlorophenyl)-3-[[(3R,4R)-1-methyl-4-thiophen-2-ylpyrrolidin-3-yl]methyl]urea

1-(4-chlorophenyl)-3-[[(3R,4R)-1-methyl-4-thiophen-2-ylpyrrolidin-3-yl]methyl]urea (PubChem CID 100829022) has the molecular formula C17H20ClN3OS and a molecular weight of 349.89 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-[[(3R,4R)-1-methyl-4-thiophen-2-ylpyrrolidin-3-yl]methyl]urea.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-[[(3R,4R)-1-methyl-4-thiophen-2-ylpyrrolidin-3-yl]methyl]urea
PubChem CID100829022
Molecular FormulaC17H20ClN3OS
Molecular Weight349.89 g/mol
Exact Mass349.10
IUPAC Name1-(4-chlorophenyl)-3-[[(3R,4R)-1-methyl-4-thiophen-2-ylpyrrolidin-3-yl]methyl]urea
SMILESCN1C[C@@H](CNC(=O)Nc2ccc(Cl)cc2)[C@@H](c2cccs2)C1
InChIInChI=1S/C17H20ClN3OS/c1-21-10-12(15(11-21)16-3-2-8-23-16)9-19-17(22)20-14-6-4-13(18)5-7-14/h2-8,12,15H,9-11H2,1H3,(H2,19,20,22)/t12-,15+/m1/s1
InChIKeyMDTDDGVQXYLCJR-DOMZBBRYSA-N
XLogP3.87
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.89
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-(4-chlorophenyl)-3-[[(3R,4R)-1-methyl-4-thiophen-2-ylpyrrolidin-3-yl]methyl]urea with MolForge

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Related Compounds

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CID 129378110

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-[[(3R,4R)-1-methyl-4-thiophen-2-ylpyrrolidin-3-yl]methyl]urea?
The IUPAC name of 1-(4-chlorophenyl)-3-[[(3R,4R)-1-methyl-4-thiophen-2-ylpyrrolidin-3-yl]methyl]urea (CID 100829022) is 1-(4-chlorophenyl)-3-[[(3R,4R)-1-methyl-4-thiophen-2-ylpyrrolidin-3-yl]methyl]urea.
What is the SMILES notation for 1-(4-chlorophenyl)-3-[[(3R,4R)-1-methyl-4-thiophen-2-ylpyrrolidin-3-yl]methyl]urea?
The canonical SMILES for 1-(4-chlorophenyl)-3-[[(3R,4R)-1-methyl-4-thiophen-2-ylpyrrolidin-3-yl]methyl]urea is CN1C[C@@H](CNC(=O)Nc2ccc(Cl)cc2)[C@@H](c2cccs2)C1.
What is the InChIKey of 1-(4-chlorophenyl)-3-[[(3R,4R)-1-methyl-4-thiophen-2-ylpyrrolidin-3-yl]methyl]urea?
The InChIKey is MDTDDGVQXYLCJR-DOMZBBRYSA-N. The full InChI is InChI=1S/C17H20ClN3OS/c1-21-10-12(15(11-21)16-3-2-8-23-16)9-19-17(22)20-14-6-4-13(18)5-7-14/h2-8,12,15H,9-11H2,1H3,(H2,19,20,22)/t12-,15+/m1/s1.
What are the key properties of 1-(4-chlorophenyl)-3-[[(3R,4R)-1-methyl-4-thiophen-2-ylpyrrolidin-3-yl]methyl]urea?
1-(4-chlorophenyl)-3-[[(3R,4R)-1-methyl-4-thiophen-2-ylpyrrolidin-3-yl]methyl]urea has a molecular weight of 349.89 g/mol, XLogP of 3.87, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-[[(3R,4R)-1-methyl-4-thiophen-2-ylpyrrolidin-3-yl]methyl]urea is sourced from PubChem (CID 100829022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).