[2-(3-aminoprop-1-ynyl)phenyl]-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methanone

C15H18N2O3S — CID 102885722

IUPAC[2-(3-aminoprop-1-ynyl)phenyl]-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methanone
SMILESCC1CS(=O)(=O)CCN1C(=O)c1ccccc1C#CCN
InChIInChI=1S/C15H18N2O3S/c1-12-11-21(19,20)10-9-17(12)15(18)14-7-3-2-5-13(14)6-4-8-16/h2-3,5,7,12H,8-11,16H2,1H3
InChIKeyKFNBQGXZUJIUSN-UHFFFAOYSA-N
MW306.39 g/mol
LogP0.26
Rot. Bonds1

About [2-(3-aminoprop-1-ynyl)phenyl]-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methanone

[2-(3-aminoprop-1-ynyl)phenyl]-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methanone (PubChem CID 102885722) has the molecular formula C15H18N2O3S and a molecular weight of 306.39 g/mol. Its IUPAC name is [2-(3-aminoprop-1-ynyl)phenyl]-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methanone.

Molecular Properties

Compound Name[2-(3-aminoprop-1-ynyl)phenyl]-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methanone
PubChem CID102885722
Molecular FormulaC15H18N2O3S
Molecular Weight306.39 g/mol
Exact Mass306.10
IUPAC Name[2-(3-aminoprop-1-ynyl)phenyl]-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methanone
SMILESCC1CS(=O)(=O)CCN1C(=O)c1ccccc1C#CCN
InChIInChI=1S/C15H18N2O3S/c1-12-11-21(19,20)10-9-17(12)15(18)14-7-3-2-5-13(14)6-4-8-16/h2-3,5,7,12H,8-11,16H2,1H3
InChIKeyKFNBQGXZUJIUSN-UHFFFAOYSA-N
XLogP0.26
TPSA80.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.39
LogP ≤ 50.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze [2-(3-aminoprop-1-ynyl)phenyl]-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methanone with MolForge

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Related Compounds

[3-(3-hydroxyprop-1-ynyl)-2-pyridinyl]-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methanone
CID 107523332
(2-amino-3-fluorophenyl)-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methanone
CID 102883333
(3-amino-2-chlorophenyl)-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methanone
CID 102882287
(2-amino-3-chlorophenyl)-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methanone
CID 102882245
(2S)-2-amino-1-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-2-phenylethanone
CID 102883338
[2-fluoro-3-(trifluoromethyl)phenyl]-[(3S)-3-methyl-1,1-dioxo-1,4-thiazinan-4-yl]methanone
CID 96559090
[4-(3-hydroxyprop-1-ynyl)phenyl]-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methanone
CID 102885692
2-(3-aminoprop-1-ynyl)benzoic acid
CID 67117343
[4-(2-aminoethyl)phenyl]-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methanone
CID 102883272
(5-amino-1H-pyrazol-4-yl)-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methanone
CID 102885522
(4-aminophenyl)-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methanone
CID 103811859
(2-chloro-5-hydroxyphenyl)-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methanone
CID 106502246

Frequently Asked Questions

What is the IUPAC name of [2-(3-aminoprop-1-ynyl)phenyl]-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methanone?
The IUPAC name of [2-(3-aminoprop-1-ynyl)phenyl]-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methanone (CID 102885722) is [2-(3-aminoprop-1-ynyl)phenyl]-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methanone.
What is the SMILES notation for [2-(3-aminoprop-1-ynyl)phenyl]-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methanone?
The canonical SMILES for [2-(3-aminoprop-1-ynyl)phenyl]-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methanone is CC1CS(=O)(=O)CCN1C(=O)c1ccccc1C#CCN.
What is the InChIKey of [2-(3-aminoprop-1-ynyl)phenyl]-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methanone?
The InChIKey is KFNBQGXZUJIUSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O3S/c1-12-11-21(19,20)10-9-17(12)15(18)14-7-3-2-5-13(14)6-4-8-16/h2-3,5,7,12H,8-11,16H2,1H3.
What are the key properties of [2-(3-aminoprop-1-ynyl)phenyl]-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methanone?
[2-(3-aminoprop-1-ynyl)phenyl]-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methanone has a molecular weight of 306.39 g/mol, XLogP of 0.26, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-aminoprop-1-ynyl)phenyl]-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methanone is sourced from PubChem (CID 102885722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).