1-(1-benzylpyrrolidin-3-yl)-3-[(3,4-dichlorophenyl)methyl]-1-ethylthiourea

C21H25Cl2N3S — CID 23931715

IUPAC1-(1-benzylpyrrolidin-3-yl)-3-[(3,4-dichlorophenyl)methyl]-1-ethylthiourea
SMILESCCN(C(=S)NCc1ccc(Cl)c(Cl)c1)C1CCN(Cc2ccccc2)C1
InChIInChI=1S/C21H25Cl2N3S/c1-2-26(21(27)24-13-17-8-9-19(22)20(23)12-17)18-10-11-25(15-18)14-16-6-4-3-5-7-16/h3-9,12,18H,2,10-11,13-15H2,1H3,(H,24,27)
InChIKeyMWTZZUPPYGIPCH-UHFFFAOYSA-N
MW422.43 g/mol
LogP4.96
Rot. Bonds6

About 1-(1-benzylpyrrolidin-3-yl)-3-[(3,4-dichlorophenyl)methyl]-1-ethylthiourea

1-(1-benzylpyrrolidin-3-yl)-3-[(3,4-dichlorophenyl)methyl]-1-ethylthiourea (PubChem CID 23931715) has the molecular formula C21H25Cl2N3S and a molecular weight of 422.43 g/mol. Its IUPAC name is 1-(1-benzylpyrrolidin-3-yl)-3-[(3,4-dichlorophenyl)methyl]-1-ethylthiourea.

Molecular Properties

Compound Name1-(1-benzylpyrrolidin-3-yl)-3-[(3,4-dichlorophenyl)methyl]-1-ethylthiourea
PubChem CID23931715
Molecular FormulaC21H25Cl2N3S
Molecular Weight422.43 g/mol
Exact Mass421.11
IUPAC Name1-(1-benzylpyrrolidin-3-yl)-3-[(3,4-dichlorophenyl)methyl]-1-ethylthiourea
SMILESCCN(C(=S)NCc1ccc(Cl)c(Cl)c1)C1CCN(Cc2ccccc2)C1
InChIInChI=1S/C21H25Cl2N3S/c1-2-26(21(27)24-13-17-8-9-19(22)20(23)12-17)18-10-11-25(15-18)14-16-6-4-3-5-7-16/h3-9,12,18H,2,10-11,13-15H2,1H3,(H,24,27)
InChIKeyMWTZZUPPYGIPCH-UHFFFAOYSA-N
XLogP4.96
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.43
LogP ≤ 54.96
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)-3-[(3,4-dichlorophenyl)methyl]-1-ethylurea
CID 53234320
1-(1-benzylpyrrolidin-3-yl)-3-[2-(4-chlorophenyl)ethyl]-1-ethylthiourea
CID 3771963
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
1-[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]-3-[(3,4-dichlorophenyl)methyl]-1-methylurea
CID 53235419
1-(1-benzylpyrrolidin-3-yl)-1-ethyl-3-(2-phenylethyl)urea
CID 53234561
N-[[3-(azepan-1-ylmethyl)phenyl]methyl]-1-[(3,4-dichlorophenyl)methyl]piperidine-3-carboxamide
CID 43917450
N-[(3,4-dichlorophenyl)methyl]-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]acetamide
CID 124852047
1-benzyl-1-(1-benzylpyrrolidin-3-yl)-3-[(4-methylphenyl)methyl]urea
CID 68753049
N-[(1-benzylpyrrolidin-3-yl)methyl]propan-1-amine
CID 14280885
N-[2-(benzylcarbamoyl)phenyl]-1-[(3,4-dichlorophenyl)methyl]piperidine-3-carboxamide
CID 43923445
[(3S)-1-[(3,4-dichlorophenyl)methyl]pyrrolidin-3-yl]methanol
CID 129367742

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzylpyrrolidin-3-yl)-3-[(3,4-dichlorophenyl)methyl]-1-ethylthiourea?
The IUPAC name of 1-(1-benzylpyrrolidin-3-yl)-3-[(3,4-dichlorophenyl)methyl]-1-ethylthiourea (CID 23931715) is 1-(1-benzylpyrrolidin-3-yl)-3-[(3,4-dichlorophenyl)methyl]-1-ethylthiourea.
What is the SMILES notation for 1-(1-benzylpyrrolidin-3-yl)-3-[(3,4-dichlorophenyl)methyl]-1-ethylthiourea?
The canonical SMILES for 1-(1-benzylpyrrolidin-3-yl)-3-[(3,4-dichlorophenyl)methyl]-1-ethylthiourea is CCN(C(=S)NCc1ccc(Cl)c(Cl)c1)C1CCN(Cc2ccccc2)C1.
What is the InChIKey of 1-(1-benzylpyrrolidin-3-yl)-3-[(3,4-dichlorophenyl)methyl]-1-ethylthiourea?
The InChIKey is MWTZZUPPYGIPCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25Cl2N3S/c1-2-26(21(27)24-13-17-8-9-19(22)20(23)12-17)18-10-11-25(15-18)14-16-6-4-3-5-7-16/h3-9,12,18H,2,10-11,13-15H2,1H3,(H,24,27).
What are the key properties of 1-(1-benzylpyrrolidin-3-yl)-3-[(3,4-dichlorophenyl)methyl]-1-ethylthiourea?
1-(1-benzylpyrrolidin-3-yl)-3-[(3,4-dichlorophenyl)methyl]-1-ethylthiourea has a molecular weight of 422.43 g/mol, XLogP of 4.96, 6 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-[(3,4-dichlorophenyl)methyl]-1-ethylthiourea is sourced from PubChem (CID 23931715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).