1-(2,6-difluorophenyl)-3-[(3-thiophen-2-ylpyrazin-2-yl)methyl]urea

C16H12F2N4OS — CID 122163125

IUPAC1-(2,6-difluorophenyl)-3-[(3-thiophen-2-ylpyrazin-2-yl)methyl]urea
SMILESO=C(NCc1nccnc1-c1cccs1)Nc1c(F)cccc1F
InChIInChI=1S/C16H12F2N4OS/c17-10-3-1-4-11(18)14(10)22-16(23)21-9-12-15(20-7-6-19-12)13-5-2-8-24-13/h1-8H,9H2,(H2,21,22,23)
InChIKeySMVJSWYOSOPIIU-UHFFFAOYSA-N
MW346.36 g/mol
LogP3.81
Rot. Bonds4

About 1-(2,6-difluorophenyl)-3-[(3-thiophen-2-ylpyrazin-2-yl)methyl]urea

1-(2,6-difluorophenyl)-3-[(3-thiophen-2-ylpyrazin-2-yl)methyl]urea (PubChem CID 122163125) has the molecular formula C16H12F2N4OS and a molecular weight of 346.36 g/mol. Its IUPAC name is 1-(2,6-difluorophenyl)-3-[(3-thiophen-2-ylpyrazin-2-yl)methyl]urea.

Molecular Properties

Compound Name1-(2,6-difluorophenyl)-3-[(3-thiophen-2-ylpyrazin-2-yl)methyl]urea
PubChem CID122163125
Molecular FormulaC16H12F2N4OS
Molecular Weight346.36 g/mol
Exact Mass346.07
IUPAC Name1-(2,6-difluorophenyl)-3-[(3-thiophen-2-ylpyrazin-2-yl)methyl]urea
SMILESO=C(NCc1nccnc1-c1cccs1)Nc1c(F)cccc1F
InChIInChI=1S/C16H12F2N4OS/c17-10-3-1-4-11(18)14(10)22-16(23)21-9-12-15(20-7-6-19-12)13-5-2-8-24-13/h1-8H,9H2,(H2,21,22,23)
InChIKeySMVJSWYOSOPIIU-UHFFFAOYSA-N
XLogP3.81
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.36
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2,6-difluorophenyl)-3-[[3-(furan-2-yl)pyrazin-2-yl]methyl]urea
CID 121199004
2-(2,4-difluorophenyl)-N-[(3-thiophen-2-ylpyrazin-2-yl)methyl]acetamide
CID 122163097
1-(2-methoxyphenyl)-3-[(3-thiophen-2-ylpyrazin-2-yl)methyl]urea
CID 122163123
N-[(3-thiophen-2-ylpyrazin-2-yl)methyl]-3-(trifluoromethoxy)benzamide
CID 122163086
1-[(2-thiophen-2-yl-3-pyridinyl)methyl]-3-[2-(trifluoromethyl)phenyl]urea
CID 91625850
1-(2,6-difluorophenyl)-3-(2-hydroxy-2-thiophen-2-ylethyl)urea
CID 90500402
3-(4-cyanophenyl)-N-[(3-thiophen-2-ylpyrazin-2-yl)methyl]propanamide
CID 131704068
4-oxo-N-[(3-thiophen-2-ylpyrazin-2-yl)methyl]chromene-2-carboxamide
CID 119106291
4-thiophen-2-yl-N-[(3-thiophen-3-ylpyrazin-2-yl)methyl]benzamide
CID 122162295
3-methylsulfonyl-2-oxo-N-[(3-thiophen-2-ylpyrazin-2-yl)methyl]imidazolidine-1-carboxamide
CID 122163106
N-[[3-(furan-2-yl)pyrazin-2-yl]methyl]-4-thiophen-2-ylbenzamide
CID 119105875
2,6-difluoro-N-[(3-thiophen-3-ylpyrazin-2-yl)methyl]benzamide
CID 122162296

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-difluorophenyl)-3-[(3-thiophen-2-ylpyrazin-2-yl)methyl]urea?
The IUPAC name of 1-(2,6-difluorophenyl)-3-[(3-thiophen-2-ylpyrazin-2-yl)methyl]urea (CID 122163125) is 1-(2,6-difluorophenyl)-3-[(3-thiophen-2-ylpyrazin-2-yl)methyl]urea.
What is the SMILES notation for 1-(2,6-difluorophenyl)-3-[(3-thiophen-2-ylpyrazin-2-yl)methyl]urea?
The canonical SMILES for 1-(2,6-difluorophenyl)-3-[(3-thiophen-2-ylpyrazin-2-yl)methyl]urea is O=C(NCc1nccnc1-c1cccs1)Nc1c(F)cccc1F.
What is the InChIKey of 1-(2,6-difluorophenyl)-3-[(3-thiophen-2-ylpyrazin-2-yl)methyl]urea?
The InChIKey is SMVJSWYOSOPIIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F2N4OS/c17-10-3-1-4-11(18)14(10)22-16(23)21-9-12-15(20-7-6-19-12)13-5-2-8-24-13/h1-8H,9H2,(H2,21,22,23).
What are the key properties of 1-(2,6-difluorophenyl)-3-[(3-thiophen-2-ylpyrazin-2-yl)methyl]urea?
1-(2,6-difluorophenyl)-3-[(3-thiophen-2-ylpyrazin-2-yl)methyl]urea has a molecular weight of 346.36 g/mol, XLogP of 3.81, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-difluorophenyl)-3-[(3-thiophen-2-ylpyrazin-2-yl)methyl]urea is sourced from PubChem (CID 122163125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).