(3S)-3-(6-fluoro-1-benzothiophen-2-yl)-N',3-dihydroxypropanimidamide

C11H11FN2O2S — CID 167565890

IUPAC(3S)-3-(6-fluoro-1-benzothiophen-2-yl)-N',3-dihydroxypropanimidamide
SMILESNC(C[C@H](O)c1cc2ccc(F)cc2s1)=NO
InChIInChI=1S/C11H11FN2O2S/c12-7-2-1-6-3-10(17-9(6)4-7)8(15)5-11(13)14-16/h1-4,8,15-16H,5H2,(H2,13,14)/t8-/m0/s1
InChIKeyFGUYGQLQGJALBH-QMMMGPOBSA-N
MW254.29 g/mol
LogP2.21
Rot. Bonds3

About (3S)-3-(6-fluoro-1-benzothiophen-2-yl)-N',3-dihydroxypropanimidamide

(3S)-3-(6-fluoro-1-benzothiophen-2-yl)-N',3-dihydroxypropanimidamide (PubChem CID 167565890) has the molecular formula C11H11FN2O2S and a molecular weight of 254.29 g/mol. Its IUPAC name is (3S)-3-(6-fluoro-1-benzothiophen-2-yl)-N',3-dihydroxypropanimidamide.

Molecular Properties

Compound Name(3S)-3-(6-fluoro-1-benzothiophen-2-yl)-N',3-dihydroxypropanimidamide
PubChem CID167565890
Molecular FormulaC11H11FN2O2S
Molecular Weight254.29 g/mol
Exact Mass254.05
IUPAC Name(3S)-3-(6-fluoro-1-benzothiophen-2-yl)-N',3-dihydroxypropanimidamide
SMILESNC(C[C@H](O)c1cc2ccc(F)cc2s1)=NO
InChIInChI=1S/C11H11FN2O2S/c12-7-2-1-6-3-10(17-9(6)4-7)8(15)5-11(13)14-16/h1-4,8,15-16H,5H2,(H2,13,14)/t8-/m0/s1
InChIKeyFGUYGQLQGJALBH-QMMMGPOBSA-N
XLogP2.21
TPSA78.84 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 52.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(3S)-3-(6-fluoro-1-benzothiophen-2-yl)-3-hydroxypropanenitrile
CID 166011878
1-(6-fluoro-1-benzothiophen-2-yl)-2-methoxyethanol
CID 115819038
2-(2,4-difluorophenyl)-1-(6-fluoro-1-benzothiophen-2-yl)ethanol
CID 81105961
1-(6-fluoro-1-benzothiophen-2-yl)octan-1-ol
CID 115783093
1-(6-fluoro-1-benzothiophen-2-yl)-2-(1H-imidazol-2-yl)ethanol
CID 81104324
[1-(6-fluoro-1-benzothiophen-2-yl)-2-(4-fluorophenyl)ethyl]hydrazine
CID 105283753
1-(6-fluoro-1-benzothiophen-2-yl)-2-(1-methylpyrazol-4-yl)ethanol
CID 115780349
1-(6-fluoro-1-benzothiophen-2-yl)-4-methylsulfonylbutan-1-ol
CID 115780125
1-(6-fluoro-1-benzothiophen-2-yl)propan-1-amine
CID 114979546
2-(6-fluoro-1-benzothiophen-2-yl)propan-1-ol
CID 117122437
2-(2,4-dichlorophenyl)-1-(6-fluoro-1-benzothiophen-2-yl)ethanol
CID 115785055
1-(6-fluoro-1-benzothiophen-2-yl)-2-(2-methyl-1,3-thiazol-4-yl)ethanol
CID 115812042

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(6-fluoro-1-benzothiophen-2-yl)-N',3-dihydroxypropanimidamide?
The IUPAC name of (3S)-3-(6-fluoro-1-benzothiophen-2-yl)-N',3-dihydroxypropanimidamide (CID 167565890) is (3S)-3-(6-fluoro-1-benzothiophen-2-yl)-N',3-dihydroxypropanimidamide.
What is the SMILES notation for (3S)-3-(6-fluoro-1-benzothiophen-2-yl)-N',3-dihydroxypropanimidamide?
The canonical SMILES for (3S)-3-(6-fluoro-1-benzothiophen-2-yl)-N',3-dihydroxypropanimidamide is NC(C[C@H](O)c1cc2ccc(F)cc2s1)=NO.
What is the InChIKey of (3S)-3-(6-fluoro-1-benzothiophen-2-yl)-N',3-dihydroxypropanimidamide?
The InChIKey is FGUYGQLQGJALBH-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H11FN2O2S/c12-7-2-1-6-3-10(17-9(6)4-7)8(15)5-11(13)14-16/h1-4,8,15-16H,5H2,(H2,13,14)/t8-/m0/s1.
What are the key properties of (3S)-3-(6-fluoro-1-benzothiophen-2-yl)-N',3-dihydroxypropanimidamide?
(3S)-3-(6-fluoro-1-benzothiophen-2-yl)-N',3-dihydroxypropanimidamide has a molecular weight of 254.29 g/mol, XLogP of 2.21, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(6-fluoro-1-benzothiophen-2-yl)-N',3-dihydroxypropanimidamide is sourced from PubChem (CID 167565890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).