1-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]-3-(2-methylsulfanylphenyl)urea

C20H23F2N3OS — CID 87009051

IUPAC1-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]-3-(2-methylsulfanylphenyl)urea
SMILESCSc1ccccc1NC(=O)NC1CCN(Cc2ccc(F)c(F)c2)CC1
InChIInChI=1S/C20H23F2N3OS/c1-27-19-5-3-2-4-18(19)24-20(26)23-15-8-10-25(11-9-15)13-14-6-7-16(21)17(22)12-14/h2-7,12,15H,8-11,13H2,1H3,(H2,23,24,26)
InChIKeyQNJRVVGVUPDFCI-UHFFFAOYSA-N
MW391.49 g/mol
LogP4.47
Rot. Bonds5

About 1-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]-3-(2-methylsulfanylphenyl)urea

1-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]-3-(2-methylsulfanylphenyl)urea (PubChem CID 87009051) has the molecular formula C20H23F2N3OS and a molecular weight of 391.49 g/mol. Its IUPAC name is 1-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]-3-(2-methylsulfanylphenyl)urea.

Molecular Properties

Compound Name1-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]-3-(2-methylsulfanylphenyl)urea
PubChem CID87009051
Molecular FormulaC20H23F2N3OS
Molecular Weight391.49 g/mol
Exact Mass391.15
IUPAC Name1-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]-3-(2-methylsulfanylphenyl)urea
SMILESCSc1ccccc1NC(=O)NC1CCN(Cc2ccc(F)c(F)c2)CC1
InChIInChI=1S/C20H23F2N3OS/c1-27-19-5-3-2-4-18(19)24-20(26)23-15-8-10-25(11-9-15)13-14-6-7-16(21)17(22)12-14/h2-7,12,15H,8-11,13H2,1H3,(H2,23,24,26)
InChIKeyQNJRVVGVUPDFCI-UHFFFAOYSA-N
XLogP4.47
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.49
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]-3-(2-methoxyphenyl)urea
CID 87008877
1-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]-3-(2-methyl-1-phenylpropyl)urea
CID 60543923
1-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]-3-(1-hydroxypropan-2-yl)urea
CID 110901505
1-(1-benzylpiperidin-4-yl)-3-(2,4-difluorophenyl)urea
CID 972217
2-amino-N-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]benzamide
CID 119946714
2-amino-N-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]-2-(4-methylphenyl)acetamide;dihydrochloride
CID 120669814
N-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]-4-propan-2-ylbenzamide
CID 55835804
1-amino-N-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]cyclopropane-1-carboxamide
CID 119857361
3-(2-bromophenyl)-N-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]propanamide
CID 55949551
N-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]-2-(pyridin-3-ylmethylsulfanyl)acetamide
CID 55981043
ethyl N-[(2R)-1-[[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 51962732
N-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]pyrrolidine-3-carboxamide
CID 119857425

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]-3-(2-methylsulfanylphenyl)urea?
The IUPAC name of 1-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]-3-(2-methylsulfanylphenyl)urea (CID 87009051) is 1-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]-3-(2-methylsulfanylphenyl)urea.
What is the SMILES notation for 1-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]-3-(2-methylsulfanylphenyl)urea?
The canonical SMILES for 1-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]-3-(2-methylsulfanylphenyl)urea is CSc1ccccc1NC(=O)NC1CCN(Cc2ccc(F)c(F)c2)CC1.
What is the InChIKey of 1-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]-3-(2-methylsulfanylphenyl)urea?
The InChIKey is QNJRVVGVUPDFCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F2N3OS/c1-27-19-5-3-2-4-18(19)24-20(26)23-15-8-10-25(11-9-15)13-14-6-7-16(21)17(22)12-14/h2-7,12,15H,8-11,13H2,1H3,(H2,23,24,26).
What are the key properties of 1-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]-3-(2-methylsulfanylphenyl)urea?
1-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]-3-(2-methylsulfanylphenyl)urea has a molecular weight of 391.49 g/mol, XLogP of 4.47, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]-3-(2-methylsulfanylphenyl)urea is sourced from PubChem (CID 87009051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).