1-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-(4-methylsulfanylphenyl)-1-propylurea

C23H26ClN3OS — CID 3458345

IUPAC1-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-(4-methylsulfanylphenyl)-1-propylurea
SMILESCCCN(Cc1cccn1Cc1cccc(Cl)c1)C(=O)Nc1ccc(SC)cc1
InChIInChI=1S/C23H26ClN3OS/c1-3-13-27(23(28)25-20-9-11-22(29-2)12-10-20)17-21-8-5-14-26(21)16-18-6-4-7-19(24)15-18/h4-12,14-15H,3,13,16-17H2,1-2H3,(H,25,28)
InChIKeyXWZVXTGQWQXWQI-UHFFFAOYSA-N
MW428.00 g/mol
LogP6.36
Rot. Bonds8

About 1-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-(4-methylsulfanylphenyl)-1-propylurea

1-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-(4-methylsulfanylphenyl)-1-propylurea (PubChem CID 3458345) has the molecular formula C23H26ClN3OS and a molecular weight of 428.00 g/mol. Its IUPAC name is 1-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-(4-methylsulfanylphenyl)-1-propylurea.

Molecular Properties

Compound Name1-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-(4-methylsulfanylphenyl)-1-propylurea
PubChem CID3458345
Molecular FormulaC23H26ClN3OS
Molecular Weight428.00 g/mol
Exact Mass427.15
IUPAC Name1-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-(4-methylsulfanylphenyl)-1-propylurea
SMILESCCCN(Cc1cccn1Cc1cccc(Cl)c1)C(=O)Nc1ccc(SC)cc1
InChIInChI=1S/C23H26ClN3OS/c1-3-13-27(23(28)25-20-9-11-22(29-2)12-10-20)17-21-8-5-14-26(21)16-18-6-4-7-19(24)15-18/h4-12,14-15H,3,13,16-17H2,1-2H3,(H,25,28)
InChIKeyXWZVXTGQWQXWQI-UHFFFAOYSA-N
XLogP6.36
TPSA37.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.00
LogP ≤ 56.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-(3,5-dimethoxyphenyl)-1-propylurea
CID 3570466
1-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-1-(2-methoxyethyl)-3-(4-methylphenyl)urea
CID 4643141
1-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-1-(2-methylpropyl)-3-(4-methylsulfanylphenyl)urea
CID 3973608
1-butyl-3-(3-chlorophenyl)-1-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]urea
CID 3268466
1-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-(3-ethylphenyl)-1-(2-methoxyethyl)urea
CID 3605079
1-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-3-(4-methylsulfanylphenyl)-1-prop-2-enylurea
CID 42764497
N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-2,6-dimethoxy-N-propylbenzamide
CID 3546086
1-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-(3-fluorophenyl)-1-(2-methoxyethyl)urea
CID 5014613
N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-propylbenzamide
CID 42763924
1-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-(3,4-dichlorophenyl)-1-(2-methylpropyl)urea
CID 3429485
N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-propylcyclopentanecarboxamide
CID 3594954
3-benzyl-1-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-1-pentylurea
CID 3931866

Frequently Asked Questions

What is the IUPAC name of 1-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-(4-methylsulfanylphenyl)-1-propylurea?
The IUPAC name of 1-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-(4-methylsulfanylphenyl)-1-propylurea (CID 3458345) is 1-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-(4-methylsulfanylphenyl)-1-propylurea.
What is the SMILES notation for 1-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-(4-methylsulfanylphenyl)-1-propylurea?
The canonical SMILES for 1-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-(4-methylsulfanylphenyl)-1-propylurea is CCCN(Cc1cccn1Cc1cccc(Cl)c1)C(=O)Nc1ccc(SC)cc1.
What is the InChIKey of 1-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-(4-methylsulfanylphenyl)-1-propylurea?
The InChIKey is XWZVXTGQWQXWQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN3OS/c1-3-13-27(23(28)25-20-9-11-22(29-2)12-10-20)17-21-8-5-14-26(21)16-18-6-4-7-19(24)15-18/h4-12,14-15H,3,13,16-17H2,1-2H3,(H,25,28).
What are the key properties of 1-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-(4-methylsulfanylphenyl)-1-propylurea?
1-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-(4-methylsulfanylphenyl)-1-propylurea has a molecular weight of 428.00 g/mol, XLogP of 6.36, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-(4-methylsulfanylphenyl)-1-propylurea is sourced from PubChem (CID 3458345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).