1-(4-cyanophenyl)-3-[(1R)-1-(6-fluoro-1,3-benzothiazol-2-yl)ethyl]urea

C17H13FN4OS — CID 51039137

IUPAC1-(4-cyanophenyl)-3-[(1R)-1-(6-fluoro-1,3-benzothiazol-2-yl)ethyl]urea
SMILESC[C@@H](NC(=O)Nc1ccc(C#N)cc1)c1nc2ccc(F)cc2s1
InChIInChI=1S/C17H13FN4OS/c1-10(16-22-14-7-4-12(18)8-15(14)24-16)20-17(23)21-13-5-2-11(9-19)3-6-13/h2-8,10H,1H3,(H2,20,21,23)/t10-/m1/s1
InChIKeyWXIGTEGAFFJXSW-SNVBAGLBSA-N
MW340.38 g/mol
LogP4.19
Rot. Bonds3

About 1-(4-cyanophenyl)-3-[(1R)-1-(6-fluoro-1,3-benzothiazol-2-yl)ethyl]urea

1-(4-cyanophenyl)-3-[(1R)-1-(6-fluoro-1,3-benzothiazol-2-yl)ethyl]urea (PubChem CID 51039137) has the molecular formula C17H13FN4OS and a molecular weight of 340.38 g/mol. Its IUPAC name is 1-(4-cyanophenyl)-3-[(1R)-1-(6-fluoro-1,3-benzothiazol-2-yl)ethyl]urea.

Molecular Properties

Compound Name1-(4-cyanophenyl)-3-[(1R)-1-(6-fluoro-1,3-benzothiazol-2-yl)ethyl]urea
PubChem CID51039137
Molecular FormulaC17H13FN4OS
Molecular Weight340.38 g/mol
Exact Mass340.08
IUPAC Name1-(4-cyanophenyl)-3-[(1R)-1-(6-fluoro-1,3-benzothiazol-2-yl)ethyl]urea
SMILESC[C@@H](NC(=O)Nc1ccc(C#N)cc1)c1nc2ccc(F)cc2s1
InChIInChI=1S/C17H13FN4OS/c1-10(16-22-14-7-4-12(18)8-15(14)24-16)20-17(23)21-13-5-2-11(9-19)3-6-13/h2-8,10H,1H3,(H2,20,21,23)/t10-/m1/s1
InChIKeyWXIGTEGAFFJXSW-SNVBAGLBSA-N
XLogP4.19
TPSA77.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-cyanophenyl)-3-[(1R)-1-(6-fluoro-1,3-benzothiazol-2-yl)ethyl]urea?
The IUPAC name of 1-(4-cyanophenyl)-3-[(1R)-1-(6-fluoro-1,3-benzothiazol-2-yl)ethyl]urea (CID 51039137) is 1-(4-cyanophenyl)-3-[(1R)-1-(6-fluoro-1,3-benzothiazol-2-yl)ethyl]urea.
What is the SMILES notation for 1-(4-cyanophenyl)-3-[(1R)-1-(6-fluoro-1,3-benzothiazol-2-yl)ethyl]urea?
The canonical SMILES for 1-(4-cyanophenyl)-3-[(1R)-1-(6-fluoro-1,3-benzothiazol-2-yl)ethyl]urea is C[C@@H](NC(=O)Nc1ccc(C#N)cc1)c1nc2ccc(F)cc2s1.
What is the InChIKey of 1-(4-cyanophenyl)-3-[(1R)-1-(6-fluoro-1,3-benzothiazol-2-yl)ethyl]urea?
The InChIKey is WXIGTEGAFFJXSW-SNVBAGLBSA-N. The full InChI is InChI=1S/C17H13FN4OS/c1-10(16-22-14-7-4-12(18)8-15(14)24-16)20-17(23)21-13-5-2-11(9-19)3-6-13/h2-8,10H,1H3,(H2,20,21,23)/t10-/m1/s1.
What are the key properties of 1-(4-cyanophenyl)-3-[(1R)-1-(6-fluoro-1,3-benzothiazol-2-yl)ethyl]urea?
1-(4-cyanophenyl)-3-[(1R)-1-(6-fluoro-1,3-benzothiazol-2-yl)ethyl]urea has a molecular weight of 340.38 g/mol, XLogP of 4.19, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-cyanophenyl)-3-[(1R)-1-(6-fluoro-1,3-benzothiazol-2-yl)ethyl]urea is sourced from PubChem (CID 51039137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).