1-(2,5-difluorophenyl)-3-[(2-thiomorpholin-4-yl-4-pyridinyl)methyl]urea

C17H18F2N4OS — CID 50830180

IUPAC1-(2,5-difluorophenyl)-3-[(2-thiomorpholin-4-yl-4-pyridinyl)methyl]urea
SMILESO=C(NCc1ccnc(N2CCSCC2)c1)Nc1cc(F)ccc1F
InChIInChI=1S/C17H18F2N4OS/c18-13-1-2-14(19)15(10-13)22-17(24)21-11-12-3-4-20-16(9-12)23-5-7-25-8-6-23/h1-4,9-10H,5-8,11H2,(H2,21,22,24)
InChIKeyKNOXYVXKNAOKPL-UHFFFAOYSA-N
MW364.42 g/mol
LogP3.23
Rot. Bonds4

About 1-(2,5-difluorophenyl)-3-[(2-thiomorpholin-4-yl-4-pyridinyl)methyl]urea

1-(2,5-difluorophenyl)-3-[(2-thiomorpholin-4-yl-4-pyridinyl)methyl]urea (PubChem CID 50830180) has the molecular formula C17H18F2N4OS and a molecular weight of 364.42 g/mol. Its IUPAC name is 1-(2,5-difluorophenyl)-3-[(2-thiomorpholin-4-yl-4-pyridinyl)methyl]urea.

Molecular Properties

Compound Name1-(2,5-difluorophenyl)-3-[(2-thiomorpholin-4-yl-4-pyridinyl)methyl]urea
PubChem CID50830180
Molecular FormulaC17H18F2N4OS
Molecular Weight364.42 g/mol
Exact Mass364.12
IUPAC Name1-(2,5-difluorophenyl)-3-[(2-thiomorpholin-4-yl-4-pyridinyl)methyl]urea
SMILESO=C(NCc1ccnc(N2CCSCC2)c1)Nc1cc(F)ccc1F
InChIInChI=1S/C17H18F2N4OS/c18-13-1-2-14(19)15(10-13)22-17(24)21-11-12-3-4-20-16(9-12)23-5-7-25-8-6-23/h1-4,9-10H,5-8,11H2,(H2,21,22,24)
InChIKeyKNOXYVXKNAOKPL-UHFFFAOYSA-N
XLogP3.23
TPSA57.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.42
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2,5-difluorophenyl)-3-[(2-thiomorpholin-4-yl-4-pyridinyl)methyl]urea?
The IUPAC name of 1-(2,5-difluorophenyl)-3-[(2-thiomorpholin-4-yl-4-pyridinyl)methyl]urea (CID 50830180) is 1-(2,5-difluorophenyl)-3-[(2-thiomorpholin-4-yl-4-pyridinyl)methyl]urea.
What is the SMILES notation for 1-(2,5-difluorophenyl)-3-[(2-thiomorpholin-4-yl-4-pyridinyl)methyl]urea?
The canonical SMILES for 1-(2,5-difluorophenyl)-3-[(2-thiomorpholin-4-yl-4-pyridinyl)methyl]urea is O=C(NCc1ccnc(N2CCSCC2)c1)Nc1cc(F)ccc1F.
What is the InChIKey of 1-(2,5-difluorophenyl)-3-[(2-thiomorpholin-4-yl-4-pyridinyl)methyl]urea?
The InChIKey is KNOXYVXKNAOKPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F2N4OS/c18-13-1-2-14(19)15(10-13)22-17(24)21-11-12-3-4-20-16(9-12)23-5-7-25-8-6-23/h1-4,9-10H,5-8,11H2,(H2,21,22,24).
What are the key properties of 1-(2,5-difluorophenyl)-3-[(2-thiomorpholin-4-yl-4-pyridinyl)methyl]urea?
1-(2,5-difluorophenyl)-3-[(2-thiomorpholin-4-yl-4-pyridinyl)methyl]urea has a molecular weight of 364.42 g/mol, XLogP of 3.23, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-difluorophenyl)-3-[(2-thiomorpholin-4-yl-4-pyridinyl)methyl]urea is sourced from PubChem (CID 50830180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).