[3-amino-4-(dimethylamino)phenyl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone

C13H19N3O3S — CID 61094890

IUPAC[3-amino-4-(dimethylamino)phenyl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone
SMILESCN(C)c1ccc(C(=O)N2CCS(=O)(=O)CC2)cc1N
InChIInChI=1S/C13H19N3O3S/c1-15(2)12-4-3-10(9-11(12)14)13(17)16-5-7-20(18,19)8-6-16/h3-4,9H,5-8,14H2,1-2H3
InChIKeyHPLABBLNDLGYTP-UHFFFAOYSA-N
MW297.38 g/mol
LogP0.21
Rot. Bonds2

About [3-amino-4-(dimethylamino)phenyl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone

[3-amino-4-(dimethylamino)phenyl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone (PubChem CID 61094890) has the molecular formula C13H19N3O3S and a molecular weight of 297.38 g/mol. Its IUPAC name is [3-amino-4-(dimethylamino)phenyl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone.

Molecular Properties

Compound Name[3-amino-4-(dimethylamino)phenyl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone
PubChem CID61094890
Molecular FormulaC13H19N3O3S
Molecular Weight297.38 g/mol
Exact Mass297.11
IUPAC Name[3-amino-4-(dimethylamino)phenyl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone
SMILESCN(C)c1ccc(C(=O)N2CCS(=O)(=O)CC2)cc1N
InChIInChI=1S/C13H19N3O3S/c1-15(2)12-4-3-10(9-11(12)14)13(17)16-5-7-20(18,19)8-6-16/h3-4,9H,5-8,14H2,1-2H3
InChIKeyHPLABBLNDLGYTP-UHFFFAOYSA-N
XLogP0.21
TPSA83.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 50.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[3-amino-4-(dimethylamino)phenyl]-piperazin-1-ylmethanone
CID 110488299
[3-amino-4-(dimethylamino)phenyl]-(4-hydroxypiperidin-1-yl)methanone
CID 61092413
[3-amino-4-(dimethylamino)phenyl]-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methanone
CID 102882248
1-[3-amino-4-(dimethylamino)benzoyl]piperidine-4-carboxamide
CID 61089682
[3-amino-4-(dimethylamino)phenyl]-(3-methylpyrrolidin-1-yl)methanone
CID 61222522
[3-amino-4-(dimethylamino)phenyl]-(3-hydroxypyrrolidin-1-yl)methanone
CID 55131345
[3-amino-4-(dimethylamino)phenyl]-[(2R,6S)-2,6-dimethylmorpholin-4-yl]methanone
CID 104957657
[3-amino-4-(dimethylamino)phenyl]-[3-(hydroxymethyl)azetidin-1-yl]methanone
CID 107210938
(4-aminophenyl)-(1,1-dioxo-1,4-thiazinan-4-yl)methanone
CID 43581074
[3-amino-4-(dimethylamino)phenyl]-(4-hydroxy-3-methylpiperidin-1-yl)methanone
CID 114677517
(1,1-dioxo-1,4-thiazinan-4-yl)-(4-hydroxy-3-methylphenyl)methanone
CID 103955999
[3-amino-4-(dimethylamino)phenyl]-(3-methoxy-3-methylpiperidin-1-yl)methanone
CID 107390317

Frequently Asked Questions

What is the IUPAC name of [3-amino-4-(dimethylamino)phenyl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone?
The IUPAC name of [3-amino-4-(dimethylamino)phenyl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone (CID 61094890) is [3-amino-4-(dimethylamino)phenyl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone.
What is the SMILES notation for [3-amino-4-(dimethylamino)phenyl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone?
The canonical SMILES for [3-amino-4-(dimethylamino)phenyl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone is CN(C)c1ccc(C(=O)N2CCS(=O)(=O)CC2)cc1N.
What is the InChIKey of [3-amino-4-(dimethylamino)phenyl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone?
The InChIKey is HPLABBLNDLGYTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O3S/c1-15(2)12-4-3-10(9-11(12)14)13(17)16-5-7-20(18,19)8-6-16/h3-4,9H,5-8,14H2,1-2H3.
What are the key properties of [3-amino-4-(dimethylamino)phenyl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone?
[3-amino-4-(dimethylamino)phenyl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone has a molecular weight of 297.38 g/mol, XLogP of 0.21, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-amino-4-(dimethylamino)phenyl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone is sourced from PubChem (CID 61094890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).