3-fluoro-4-(1-methylidene-1,4-thiazinan-4-yl)aniline

C11H15FN2S — CID 59986953

IUPAC3-fluoro-4-(1-methylidene-1,4-thiazinan-4-yl)aniline
SMILESC=S1CCN(c2ccc(N)cc2F)CC1
InChIInChI=1S/C11H15FN2S/c1-15-6-4-14(5-7-15)11-3-2-9(13)8-10(11)12/h2-3,8H,1,4-7,13H2
InChIKeyZGLYWZBPKAUWRW-UHFFFAOYSA-N
MW226.32 g/mol
LogP1.93
Rot. Bonds1

About 3-fluoro-4-(1-methylidene-1,4-thiazinan-4-yl)aniline

3-fluoro-4-(1-methylidene-1,4-thiazinan-4-yl)aniline (PubChem CID 59986953) has the molecular formula C11H15FN2S and a molecular weight of 226.32 g/mol. Its IUPAC name is 3-fluoro-4-(1-methylidene-1,4-thiazinan-4-yl)aniline.

Molecular Properties

Compound Name3-fluoro-4-(1-methylidene-1,4-thiazinan-4-yl)aniline
PubChem CID59986953
Molecular FormulaC11H15FN2S
Molecular Weight226.32 g/mol
Exact Mass226.09
IUPAC Name3-fluoro-4-(1-methylidene-1,4-thiazinan-4-yl)aniline
SMILESC=S1CCN(c2ccc(N)cc2F)CC1
InChIInChI=1S/C11H15FN2S/c1-15-6-4-14(5-7-15)11-3-2-9(13)8-10(11)12/h2-3,8H,1,4-7,13H2
InChIKeyZGLYWZBPKAUWRW-UHFFFAOYSA-N
XLogP1.93
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

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[1-(4-amino-2-fluorophenyl)piperidin-4-yl]methanol
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3-fluoro-4-(4-methyl-1,4-diazepan-4-ium-1-yl)aniline
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3-fluoro-4-[(3S)-3-methylpiperidin-1-yl]aniline
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3-fluoro-4-morpholin-4-ylaniline;4-(2-fluoro-4-nitrophenyl)morpholine
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4-[4-(3-ethylazetidin-1-yl)piperidin-1-yl]-3-fluoroaniline
CID 170748965
4-[4-[(dimethylamino)methyl]piperidin-1-yl]-3-fluoroaniline
CID 54985871
4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-3-fluoroaniline
CID 62885742
4-(4-benzylpiperidin-1-yl)-3-fluoroaniline
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4-(4-amino-2-fluorophenyl)piperazin-2-one
CID 28972585

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-(1-methylidene-1,4-thiazinan-4-yl)aniline?
The IUPAC name of 3-fluoro-4-(1-methylidene-1,4-thiazinan-4-yl)aniline (CID 59986953) is 3-fluoro-4-(1-methylidene-1,4-thiazinan-4-yl)aniline.
What is the SMILES notation for 3-fluoro-4-(1-methylidene-1,4-thiazinan-4-yl)aniline?
The canonical SMILES for 3-fluoro-4-(1-methylidene-1,4-thiazinan-4-yl)aniline is C=S1CCN(c2ccc(N)cc2F)CC1.
What is the InChIKey of 3-fluoro-4-(1-methylidene-1,4-thiazinan-4-yl)aniline?
The InChIKey is ZGLYWZBPKAUWRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15FN2S/c1-15-6-4-14(5-7-15)11-3-2-9(13)8-10(11)12/h2-3,8H,1,4-7,13H2.
What are the key properties of 3-fluoro-4-(1-methylidene-1,4-thiazinan-4-yl)aniline?
3-fluoro-4-(1-methylidene-1,4-thiazinan-4-yl)aniline has a molecular weight of 226.32 g/mol, XLogP of 1.93, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-(1-methylidene-1,4-thiazinan-4-yl)aniline is sourced from PubChem (CID 59986953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).