1-[3-(1,3-dithiolan-2-yl)phenyl]-3-[1-(4-fluorophenyl)piperidin-4-yl]urea

C21H24FN3OS2 — CID 71887243

IUPAC1-[3-(1,3-dithiolan-2-yl)phenyl]-3-[1-(4-fluorophenyl)piperidin-4-yl]urea
SMILESO=C(Nc1cccc(C2SCCS2)c1)NC1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C21H24FN3OS2/c22-16-4-6-19(7-5-16)25-10-8-17(9-11-25)23-21(26)24-18-3-1-2-15(14-18)20-27-12-13-28-20/h1-7,14,17,20H,8-13H2,(H2,23,24,26)
InChIKeyFIRPIVXBVVCZJG-UHFFFAOYSA-N
MW417.58 g/mol
LogP5.09
Rot. Bonds4

About 1-[3-(1,3-dithiolan-2-yl)phenyl]-3-[1-(4-fluorophenyl)piperidin-4-yl]urea

1-[3-(1,3-dithiolan-2-yl)phenyl]-3-[1-(4-fluorophenyl)piperidin-4-yl]urea (PubChem CID 71887243) has the molecular formula C21H24FN3OS2 and a molecular weight of 417.58 g/mol. Its IUPAC name is 1-[3-(1,3-dithiolan-2-yl)phenyl]-3-[1-(4-fluorophenyl)piperidin-4-yl]urea.

Molecular Properties

Compound Name1-[3-(1,3-dithiolan-2-yl)phenyl]-3-[1-(4-fluorophenyl)piperidin-4-yl]urea
PubChem CID71887243
Molecular FormulaC21H24FN3OS2
Molecular Weight417.58 g/mol
Exact Mass417.13
IUPAC Name1-[3-(1,3-dithiolan-2-yl)phenyl]-3-[1-(4-fluorophenyl)piperidin-4-yl]urea
SMILESO=C(Nc1cccc(C2SCCS2)c1)NC1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C21H24FN3OS2/c22-16-4-6-19(7-5-16)25-10-8-17(9-11-25)23-21(26)24-18-3-1-2-15(14-18)20-27-12-13-28-20/h1-7,14,17,20H,8-13H2,(H2,23,24,26)
InChIKeyFIRPIVXBVVCZJG-UHFFFAOYSA-N
XLogP5.09
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.58
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-(1,3-dithiolan-2-yl)phenyl]-1-(4-fluorophenyl)cyclopropane-1-carboxamide
CID 55559839
[1-(4-fluorophenyl)piperidin-4-yl]urea
CID 68772038
1-(4-hydroxycyclohexyl)-3-[3-(4-methylpiperidin-1-yl)phenyl]urea
CID 111443366
1-(1-phenylpiperidin-4-yl)-3-(3-prop-2-enoxyphenyl)urea
CID 86837924
1-[3-(azepan-1-yl)phenyl]-3-(4-hydroxycyclohexyl)urea
CID 75533666
1-cyclopropyl-3-(4-fluorophenyl)urea
CID 840492
1-(3-chloro-2-fluorophenyl)-3-(1-phenylpiperidin-4-yl)urea
CID 86830653
1-[1-(2-aminoethyl)piperidin-4-yl]-3-(3-fluorophenyl)urea
CID 63631483
N-[3-(1,3-dithiolan-2-yl)phenyl]-2-methylsulfanylacetamide
CID 35368286
1-cyclopropyl-3-[4-[4-(3-methylphenyl)piperazin-1-yl]phenyl]urea
CID 112984463
1-[3-(difluoromethoxy)phenyl]-3-(oxan-4-yl)urea
CID 86776784
1-(1-benzylpiperidin-4-yl)-3-(4-fluorophenyl)urea
CID 6465310

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1,3-dithiolan-2-yl)phenyl]-3-[1-(4-fluorophenyl)piperidin-4-yl]urea?
The IUPAC name of 1-[3-(1,3-dithiolan-2-yl)phenyl]-3-[1-(4-fluorophenyl)piperidin-4-yl]urea (CID 71887243) is 1-[3-(1,3-dithiolan-2-yl)phenyl]-3-[1-(4-fluorophenyl)piperidin-4-yl]urea.
What is the SMILES notation for 1-[3-(1,3-dithiolan-2-yl)phenyl]-3-[1-(4-fluorophenyl)piperidin-4-yl]urea?
The canonical SMILES for 1-[3-(1,3-dithiolan-2-yl)phenyl]-3-[1-(4-fluorophenyl)piperidin-4-yl]urea is O=C(Nc1cccc(C2SCCS2)c1)NC1CCN(c2ccc(F)cc2)CC1.
What is the InChIKey of 1-[3-(1,3-dithiolan-2-yl)phenyl]-3-[1-(4-fluorophenyl)piperidin-4-yl]urea?
The InChIKey is FIRPIVXBVVCZJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN3OS2/c22-16-4-6-19(7-5-16)25-10-8-17(9-11-25)23-21(26)24-18-3-1-2-15(14-18)20-27-12-13-28-20/h1-7,14,17,20H,8-13H2,(H2,23,24,26).
What are the key properties of 1-[3-(1,3-dithiolan-2-yl)phenyl]-3-[1-(4-fluorophenyl)piperidin-4-yl]urea?
1-[3-(1,3-dithiolan-2-yl)phenyl]-3-[1-(4-fluorophenyl)piperidin-4-yl]urea has a molecular weight of 417.58 g/mol, XLogP of 5.09, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1,3-dithiolan-2-yl)phenyl]-3-[1-(4-fluorophenyl)piperidin-4-yl]urea is sourced from PubChem (CID 71887243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).