1-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-1-(2-methylpropyl)-3-(4-methylsulfanylphenyl)urea

C24H28FN3OS — CID 3973608

IUPAC1-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-1-(2-methylpropyl)-3-(4-methylsulfanylphenyl)urea
SMILESCSc1ccc(NC(=O)N(Cc2cccn2Cc2cccc(F)c2)CC(C)C)cc1
InChIInChI=1S/C24H28FN3OS/c1-18(2)15-28(24(29)26-21-9-11-23(30-3)12-10-21)17-22-8-5-13-27(22)16-19-6-4-7-20(25)14-19/h4-14,18H,15-17H2,1-3H3,(H,26,29)
InChIKeySJNADBLNZHTYAE-UHFFFAOYSA-N
MW425.57 g/mol
LogP6.09
Rot. Bonds8

About 1-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-1-(2-methylpropyl)-3-(4-methylsulfanylphenyl)urea

1-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-1-(2-methylpropyl)-3-(4-methylsulfanylphenyl)urea (PubChem CID 3973608) has the molecular formula C24H28FN3OS and a molecular weight of 425.57 g/mol. Its IUPAC name is 1-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-1-(2-methylpropyl)-3-(4-methylsulfanylphenyl)urea.

Molecular Properties

Compound Name1-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-1-(2-methylpropyl)-3-(4-methylsulfanylphenyl)urea
PubChem CID3973608
Molecular FormulaC24H28FN3OS
Molecular Weight425.57 g/mol
Exact Mass425.19
IUPAC Name1-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-1-(2-methylpropyl)-3-(4-methylsulfanylphenyl)urea
SMILESCSc1ccc(NC(=O)N(Cc2cccn2Cc2cccc(F)c2)CC(C)C)cc1
InChIInChI=1S/C24H28FN3OS/c1-18(2)15-28(24(29)26-21-9-11-23(30-3)12-10-21)17-22-8-5-13-27(22)16-19-6-4-7-20(25)14-19/h4-14,18H,15-17H2,1-3H3,(H,26,29)
InChIKeySJNADBLNZHTYAE-UHFFFAOYSA-N
XLogP6.09
TPSA37.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.57
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-3-(4-methylsulfanylphenyl)-1-prop-2-enylurea
CID 42764497
1-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-3-(3-methylphenyl)-1-(2-methylpropyl)urea
CID 4315921
3-(2,4-dimethylphenyl)-1-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-1-(2-methylpropyl)urea
CID 4242402
1-cyclohexyl-1-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-3-(4-methylsulfanylphenyl)urea
CID 4034399
1-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-(4-methylsulfanylphenyl)-1-propylurea
CID 3458345
1-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-(3,4-dichlorophenyl)-1-(2-methylpropyl)urea
CID 3429485
1-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-(2,4-difluorophenyl)-1-(2-methylpropyl)urea
CID 3910883
2-chloro-N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-N-(2-methylpropyl)benzamide
CID 3267120
1-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-(2-fluorophenyl)-1-(2-methylpropyl)urea
CID 3431930
N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-N-(2-methylpropyl)-3-phenylprop-2-enamide
CID 4660975
1-butyl-1-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-3-(3-methylphenyl)urea
CID 5222783
(2R)-1-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl-(2-methylpropyl)amino]propan-2-ol
CID 7337516

Frequently Asked Questions

What is the IUPAC name of 1-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-1-(2-methylpropyl)-3-(4-methylsulfanylphenyl)urea?
The IUPAC name of 1-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-1-(2-methylpropyl)-3-(4-methylsulfanylphenyl)urea (CID 3973608) is 1-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-1-(2-methylpropyl)-3-(4-methylsulfanylphenyl)urea.
What is the SMILES notation for 1-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-1-(2-methylpropyl)-3-(4-methylsulfanylphenyl)urea?
The canonical SMILES for 1-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-1-(2-methylpropyl)-3-(4-methylsulfanylphenyl)urea is CSc1ccc(NC(=O)N(Cc2cccn2Cc2cccc(F)c2)CC(C)C)cc1.
What is the InChIKey of 1-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-1-(2-methylpropyl)-3-(4-methylsulfanylphenyl)urea?
The InChIKey is SJNADBLNZHTYAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FN3OS/c1-18(2)15-28(24(29)26-21-9-11-23(30-3)12-10-21)17-22-8-5-13-27(22)16-19-6-4-7-20(25)14-19/h4-14,18H,15-17H2,1-3H3,(H,26,29).
What are the key properties of 1-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-1-(2-methylpropyl)-3-(4-methylsulfanylphenyl)urea?
1-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-1-(2-methylpropyl)-3-(4-methylsulfanylphenyl)urea has a molecular weight of 425.57 g/mol, XLogP of 6.09, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-1-(2-methylpropyl)-3-(4-methylsulfanylphenyl)urea is sourced from PubChem (CID 3973608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).