1-(1-benzylpyrrolidin-3-yl)-3-[2-(4-chlorophenyl)ethyl]-1-ethylthiourea

C22H28ClN3S — CID 3771963

IUPAC1-(1-benzylpyrrolidin-3-yl)-3-[2-(4-chlorophenyl)ethyl]-1-ethylthiourea
SMILESCCN(C(=S)NCCc1ccc(Cl)cc1)C1CCN(Cc2ccccc2)C1
InChIInChI=1S/C22H28ClN3S/c1-2-26(22(27)24-14-12-18-8-10-20(23)11-9-18)21-13-15-25(17-21)16-19-6-4-3-5-7-19/h3-11,21H,2,12-17H2,1H3,(H,24,27)
InChIKeyCBHSCDCHMPLIIF-UHFFFAOYSA-N
MW402.01 g/mol
LogP4.35
Rot. Bonds7

About 1-(1-benzylpyrrolidin-3-yl)-3-[2-(4-chlorophenyl)ethyl]-1-ethylthiourea

1-(1-benzylpyrrolidin-3-yl)-3-[2-(4-chlorophenyl)ethyl]-1-ethylthiourea (PubChem CID 3771963) has the molecular formula C22H28ClN3S and a molecular weight of 402.01 g/mol. Its IUPAC name is 1-(1-benzylpyrrolidin-3-yl)-3-[2-(4-chlorophenyl)ethyl]-1-ethylthiourea.

Molecular Properties

Compound Name1-(1-benzylpyrrolidin-3-yl)-3-[2-(4-chlorophenyl)ethyl]-1-ethylthiourea
PubChem CID3771963
Molecular FormulaC22H28ClN3S
Molecular Weight402.01 g/mol
Exact Mass401.17
IUPAC Name1-(1-benzylpyrrolidin-3-yl)-3-[2-(4-chlorophenyl)ethyl]-1-ethylthiourea
SMILESCCN(C(=S)NCCc1ccc(Cl)cc1)C1CCN(Cc2ccccc2)C1
InChIInChI=1S/C22H28ClN3S/c1-2-26(22(27)24-14-12-18-8-10-20(23)11-9-18)21-13-15-25(17-21)16-19-6-4-3-5-7-19/h3-11,21H,2,12-17H2,1H3,(H,24,27)
InChIKeyCBHSCDCHMPLIIF-UHFFFAOYSA-N
XLogP4.35
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.01
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(1-benzylpyrrolidin-3-yl)-1-ethyl-3-(2-phenylethyl)urea
CID 53234561
1-(1-benzylpyrrolidin-3-yl)-3-[(3,4-dichlorophenyl)methyl]-1-ethylthiourea
CID 23931715
1-(1-benzylpyrrolidin-3-yl)-3-[(3,4-dichlorophenyl)methyl]-1-ethylurea
CID 53234320
1-(1-benzylpyrrolidin-3-yl)-3-[(3,4-difluorophenyl)methyl]-1-ethylurea
CID 123920650
1-(1-benzylpyrrolidin-3-yl)-1-ethyl-3-[(4-fluorophenyl)methyl]urea
CID 53234558
N-benzyl-1-[(4-chlorophenyl)methyl]-N-methylpiperidin-4-amine
CID 806863
2-amino-N-[(3S)-1-benzylpiperidin-3-yl]-N-ethylacetamide
CID 66565211
1-benzyl-1-(1-benzylpyrrolidin-3-yl)-3-[(4-methylphenyl)methyl]urea
CID 68753049
1-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-(2-phenylethyl)thiourea
CID 17374809
2-[[(3R)-1-benzylpyrrolidin-3-yl]-methylamino]ethanol
CID 66565025
N-[2-(4-chlorophenyl)ethyl]-1-(2-phenylethyl)piperidin-4-amine
CID 30983457
N-[(4-chlorophenyl)methyl]-N-[1-(2-phenylethyl)piperidin-4-yl]butanamide
CID 164851901

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzylpyrrolidin-3-yl)-3-[2-(4-chlorophenyl)ethyl]-1-ethylthiourea?
The IUPAC name of 1-(1-benzylpyrrolidin-3-yl)-3-[2-(4-chlorophenyl)ethyl]-1-ethylthiourea (CID 3771963) is 1-(1-benzylpyrrolidin-3-yl)-3-[2-(4-chlorophenyl)ethyl]-1-ethylthiourea.
What is the SMILES notation for 1-(1-benzylpyrrolidin-3-yl)-3-[2-(4-chlorophenyl)ethyl]-1-ethylthiourea?
The canonical SMILES for 1-(1-benzylpyrrolidin-3-yl)-3-[2-(4-chlorophenyl)ethyl]-1-ethylthiourea is CCN(C(=S)NCCc1ccc(Cl)cc1)C1CCN(Cc2ccccc2)C1.
What is the InChIKey of 1-(1-benzylpyrrolidin-3-yl)-3-[2-(4-chlorophenyl)ethyl]-1-ethylthiourea?
The InChIKey is CBHSCDCHMPLIIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClN3S/c1-2-26(22(27)24-14-12-18-8-10-20(23)11-9-18)21-13-15-25(17-21)16-19-6-4-3-5-7-19/h3-11,21H,2,12-17H2,1H3,(H,24,27).
What are the key properties of 1-(1-benzylpyrrolidin-3-yl)-3-[2-(4-chlorophenyl)ethyl]-1-ethylthiourea?
1-(1-benzylpyrrolidin-3-yl)-3-[2-(4-chlorophenyl)ethyl]-1-ethylthiourea has a molecular weight of 402.01 g/mol, XLogP of 4.35, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzylpyrrolidin-3-yl)-3-[2-(4-chlorophenyl)ethyl]-1-ethylthiourea is sourced from PubChem (CID 3771963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).