1-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]-3-(4-methylsulfanylphenyl)-1-phenylurea

C29H34FN3OS — CID 3008341

IUPAC1-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]-3-(4-methylsulfanylphenyl)-1-phenylurea
SMILESCSc1ccc(NC(=O)N(CCCN2CCC(Cc3ccc(F)cc3)CC2)c2ccccc2)cc1
InChIInChI=1S/C29H34FN3OS/c1-35-28-14-12-26(13-15-28)31-29(34)33(27-6-3-2-4-7-27)19-5-18-32-20-16-24(17-21-32)22-23-8-10-25(30)11-9-23/h2-4,6-15,24H,5,16-22H2,1H3,(H,31,34)
InChIKeyMLDGFYYKVUYLJK-UHFFFAOYSA-N
MW491.68 g/mol
LogP6.93
Rot. Bonds9

About 1-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]-3-(4-methylsulfanylphenyl)-1-phenylurea

1-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]-3-(4-methylsulfanylphenyl)-1-phenylurea (PubChem CID 3008341) has the molecular formula C29H34FN3OS and a molecular weight of 491.68 g/mol. Its IUPAC name is 1-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]-3-(4-methylsulfanylphenyl)-1-phenylurea.

Molecular Properties

Compound Name1-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]-3-(4-methylsulfanylphenyl)-1-phenylurea
PubChem CID3008341
Molecular FormulaC29H34FN3OS
Molecular Weight491.68 g/mol
Exact Mass491.24
IUPAC Name1-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]-3-(4-methylsulfanylphenyl)-1-phenylurea
SMILESCSc1ccc(NC(=O)N(CCCN2CCC(Cc3ccc(F)cc3)CC2)c2ccccc2)cc1
InChIInChI=1S/C29H34FN3OS/c1-35-28-14-12-26(13-15-28)31-29(34)33(27-6-3-2-4-7-27)19-5-18-32-20-16-24(17-21-32)22-23-8-10-25(30)11-9-23/h2-4,6-15,24H,5,16-22H2,1H3,(H,31,34)
InChIKeyMLDGFYYKVUYLJK-UHFFFAOYSA-N
XLogP6.93
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.68
LogP ≤ 56.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-benzyl-N'-[4-(methylthio)phenyl]urea
CID 2822858
N-{4-[(4-ethyl-1-piperazinyl)methyl]phenyl}-N'-[4-(methylthio)phenyl]urea
CID 2968707
1-[3-[4-(2-Fluorophenyl)-1-piperazinyl]propyl]-3-[4-(methylthio)phenyl]urea
CID 3242768
N-[3-(4-benzylpiperidin-1-yl)propyl]-N'-[4-(methylthio)phenyl]urea
CID 6621533
1-{2-[4-(4-Fluoro-benzyl)-piperidin-1-ylmethyl]-phenyl}-3-phenyl-urea
CID 11112528
1-{(1R,2S)-2-[(S)-3-(4-Fluoro-benzyl)-piperidin-1-ylmethyl]-cyclohexyl}-3-o-tolyl-urea
CID 11154845
1-{(1R,2S)-2-[(S)-3-(4-Fluoro-benzyl)-piperidin-1-ylmethyl]-cyclohexyl}-3-(5-fluoro-2-methyl-phenyl)-urea
CID 11259591
1-{(1R,2S)-2-[(S)-3-(4-Fluoro-benzyl)-piperidin-1-ylmethyl]-cyclohexyl}-3-(4-fluoro-phenyl)-urea
CID 11316656
1-{(1R,2S)-2-[(S)-3-(4-Fluoro-benzyl)-piperidin-1-ylmethyl]-cyclohexyl}-3-(2-fluoro-phenyl)-urea
CID 11351206
1-{(1R,2S)-2-[(S)-3-(4-Fluoro-benzyl)-piperidin-1-ylmethyl]-cyclohexyl}-3-(3-fluoro-phenyl)-urea
CID 11385178
1-(3,4-Difluoro-phenyl)-3-{(1R,2S)-2-[(S)-3-(4-fluoro-benzyl)-piperidin-1-ylmethyl]-cyclohexyl}-urea
CID 11396995
1-{(1R,2S)-2-[(S)-3-(4-Fluoro-benzyl)-piperidin-1-ylmethyl]-cyclohexyl}-3-phenyl-urea
CID 11430170

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]-3-(4-methylsulfanylphenyl)-1-phenylurea?
The IUPAC name of 1-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]-3-(4-methylsulfanylphenyl)-1-phenylurea (CID 3008341) is 1-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]-3-(4-methylsulfanylphenyl)-1-phenylurea.
What is the SMILES notation for 1-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]-3-(4-methylsulfanylphenyl)-1-phenylurea?
The canonical SMILES for 1-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]-3-(4-methylsulfanylphenyl)-1-phenylurea is CSc1ccc(NC(=O)N(CCCN2CCC(Cc3ccc(F)cc3)CC2)c2ccccc2)cc1.
What is the InChIKey of 1-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]-3-(4-methylsulfanylphenyl)-1-phenylurea?
The InChIKey is MLDGFYYKVUYLJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34FN3OS/c1-35-28-14-12-26(13-15-28)31-29(34)33(27-6-3-2-4-7-27)19-5-18-32-20-16-24(17-21-32)22-23-8-10-25(30)11-9-23/h2-4,6-15,24H,5,16-22H2,1H3,(H,31,34).
What are the key properties of 1-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]-3-(4-methylsulfanylphenyl)-1-phenylurea?
1-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]-3-(4-methylsulfanylphenyl)-1-phenylurea has a molecular weight of 491.68 g/mol, XLogP of 6.93, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]-3-(4-methylsulfanylphenyl)-1-phenylurea is sourced from PubChem (CID 3008341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).