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

C14H21N3O3S — CID 102882248

IUPAC[3-amino-4-(dimethylamino)phenyl]-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methanone
SMILESCC1CS(=O)(=O)CCN1C(=O)c1ccc(N(C)C)c(N)c1
InChIInChI=1S/C14H21N3O3S/c1-10-9-21(19,20)7-6-17(10)14(18)11-4-5-13(16(2)3)12(15)8-11/h4-5,8,10H,6-7,9,15H2,1-3H3
InChIKeyAMDPYKZXRWGXEH-UHFFFAOYSA-N
MW311.41 g/mol
LogP0.59
Rot. Bonds2

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

[3-amino-4-(dimethylamino)phenyl]-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methanone (PubChem CID 102882248) has the molecular formula C14H21N3O3S and a molecular weight of 311.41 g/mol. Its IUPAC name is [3-amino-4-(dimethylamino)phenyl]-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methanone.

Molecular Properties

Compound Name[3-amino-4-(dimethylamino)phenyl]-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methanone
PubChem CID102882248
Molecular FormulaC14H21N3O3S
Molecular Weight311.41 g/mol
Exact Mass311.13
IUPAC Name[3-amino-4-(dimethylamino)phenyl]-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methanone
SMILESCC1CS(=O)(=O)CCN1C(=O)c1ccc(N(C)C)c(N)c1
InChIInChI=1S/C14H21N3O3S/c1-10-9-21(19,20)7-6-17(10)14(18)11-4-5-13(16(2)3)12(15)8-11/h4-5,8,10H,6-7,9,15H2,1-3H3
InChIKeyAMDPYKZXRWGXEH-UHFFFAOYSA-N
XLogP0.59
TPSA83.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.41
LogP ≤ 50.59
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

(4-amino-3-fluorophenyl)-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methanone
CID 102882172
[3-amino-4-(dimethylamino)phenyl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone
CID 61094890
(4-aminophenyl)-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methanone
CID 103811859
[4-(2-aminoethyl)phenyl]-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methanone
CID 102883272
furan-3-yl-[(3S)-3-methyl-1,1-dioxo-1,4-thiazinan-4-yl]methanone
CID 99816902
(3-anilinophenyl)-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methanone
CID 166211961
[3-amino-4-(dimethylamino)phenyl]-(3-methylpyrrolidin-1-yl)methanone
CID 61222522
(2-hydrazinyl-4-pyridinyl)-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methanone
CID 102886398
6-(3-methyl-1,1-dioxo-1,4-thiazinane-4-carbonyl)-1,3-dihydroindol-2-one
CID 102737404
[3-amino-4-(dimethylamino)phenyl]-(4-hydroxypiperidin-1-yl)methanone
CID 61092413
[3-amino-4-(dimethylamino)phenyl]-[(2R,6S)-2,6-dimethylmorpholin-4-yl]methanone
CID 104957657
(4-amino-1H-pyrrol-2-yl)-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methanone
CID 102882270

Frequently Asked Questions

What is the IUPAC name of [3-amino-4-(dimethylamino)phenyl]-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methanone?
The IUPAC name of [3-amino-4-(dimethylamino)phenyl]-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methanone (CID 102882248) is [3-amino-4-(dimethylamino)phenyl]-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methanone.
What is the SMILES notation for [3-amino-4-(dimethylamino)phenyl]-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methanone?
The canonical SMILES for [3-amino-4-(dimethylamino)phenyl]-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methanone is CC1CS(=O)(=O)CCN1C(=O)c1ccc(N(C)C)c(N)c1.
What is the InChIKey of [3-amino-4-(dimethylamino)phenyl]-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methanone?
The InChIKey is AMDPYKZXRWGXEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3S/c1-10-9-21(19,20)7-6-17(10)14(18)11-4-5-13(16(2)3)12(15)8-11/h4-5,8,10H,6-7,9,15H2,1-3H3.
What are the key properties of [3-amino-4-(dimethylamino)phenyl]-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methanone?
[3-amino-4-(dimethylamino)phenyl]-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methanone has a molecular weight of 311.41 g/mol, XLogP of 0.59, 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]-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methanone is sourced from PubChem (CID 102882248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).