1-(2,4-difluorophenyl)-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]urea

C16H21F2N3O2S — CID 51114935

IUPAC1-(2,4-difluorophenyl)-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]urea
SMILESO=C(NCC1(N2CCOCC2)CCSC1)Nc1ccc(F)cc1F
InChIInChI=1S/C16H21F2N3O2S/c17-12-1-2-14(13(18)9-12)20-15(22)19-10-16(3-8-24-11-16)21-4-6-23-7-5-21/h1-2,9H,3-8,10-11H2,(H2,19,20,22)
InChIKeyBHUZCXBMALHTHX-UHFFFAOYSA-N
MW357.43 g/mol
LogP2.29
Rot. Bonds4

About 1-(2,4-difluorophenyl)-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]urea

1-(2,4-difluorophenyl)-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]urea (PubChem CID 51114935) has the molecular formula C16H21F2N3O2S and a molecular weight of 357.43 g/mol. Its IUPAC name is 1-(2,4-difluorophenyl)-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]urea.

Molecular Properties

Compound Name1-(2,4-difluorophenyl)-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]urea
PubChem CID51114935
Molecular FormulaC16H21F2N3O2S
Molecular Weight357.43 g/mol
Exact Mass357.13
IUPAC Name1-(2,4-difluorophenyl)-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]urea
SMILESO=C(NCC1(N2CCOCC2)CCSC1)Nc1ccc(F)cc1F
InChIInChI=1S/C16H21F2N3O2S/c17-12-1-2-14(13(18)9-12)20-15(22)19-10-16(3-8-24-11-16)21-4-6-23-7-5-21/h1-2,9H,3-8,10-11H2,(H2,19,20,22)
InChIKeyBHUZCXBMALHTHX-UHFFFAOYSA-N
XLogP2.29
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.43
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2,4-difluorophenyl)-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]urea?
The IUPAC name of 1-(2,4-difluorophenyl)-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]urea (CID 51114935) is 1-(2,4-difluorophenyl)-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]urea.
What is the SMILES notation for 1-(2,4-difluorophenyl)-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]urea?
The canonical SMILES for 1-(2,4-difluorophenyl)-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]urea is O=C(NCC1(N2CCOCC2)CCSC1)Nc1ccc(F)cc1F.
What is the InChIKey of 1-(2,4-difluorophenyl)-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]urea?
The InChIKey is BHUZCXBMALHTHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F2N3O2S/c17-12-1-2-14(13(18)9-12)20-15(22)19-10-16(3-8-24-11-16)21-4-6-23-7-5-21/h1-2,9H,3-8,10-11H2,(H2,19,20,22).
What are the key properties of 1-(2,4-difluorophenyl)-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]urea?
1-(2,4-difluorophenyl)-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]urea has a molecular weight of 357.43 g/mol, XLogP of 2.29, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-difluorophenyl)-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]urea is sourced from PubChem (CID 51114935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).