(3-amino-4-methylphenyl)-(1-oxo-1,4-thiazinan-4-yl)methanone

C12H16N2O2S — CID 54976973

IUPAC(3-amino-4-methylphenyl)-(1-oxo-1,4-thiazinan-4-yl)methanone
SMILESCc1ccc(C(=O)N2CCS(=O)CC2)cc1N
InChIInChI=1S/C12H16N2O2S/c1-9-2-3-10(8-11(9)13)12(15)14-4-6-17(16)7-5-14/h2-3,8H,4-7,13H2,1H3
InChIKeyAWAMXLSTATVKGH-UHFFFAOYSA-N
MW252.34 g/mol
LogP0.78
Rot. Bonds1

About (3-amino-4-methylphenyl)-(1-oxo-1,4-thiazinan-4-yl)methanone

(3-amino-4-methylphenyl)-(1-oxo-1,4-thiazinan-4-yl)methanone (PubChem CID 54976973) has the molecular formula C12H16N2O2S and a molecular weight of 252.34 g/mol. Its IUPAC name is (3-amino-4-methylphenyl)-(1-oxo-1,4-thiazinan-4-yl)methanone.

Molecular Properties

Compound Name(3-amino-4-methylphenyl)-(1-oxo-1,4-thiazinan-4-yl)methanone
PubChem CID54976973
Molecular FormulaC12H16N2O2S
Molecular Weight252.34 g/mol
Exact Mass252.09
IUPAC Name(3-amino-4-methylphenyl)-(1-oxo-1,4-thiazinan-4-yl)methanone
SMILESCc1ccc(C(=O)N2CCS(=O)CC2)cc1N
InChIInChI=1S/C12H16N2O2S/c1-9-2-3-10(8-11(9)13)12(15)14-4-6-17(16)7-5-14/h2-3,8H,4-7,13H2,1H3
InChIKeyAWAMXLSTATVKGH-UHFFFAOYSA-N
XLogP0.78
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.34
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4-amino-3-hydroxyphenyl)-(1-oxo-1,4-thiazinan-4-yl)methanone
CID 107074951
(3-amino-4-methylphenyl)-(4-hydroxypiperidin-1-yl)methanone
CID 16789345
1-(3-amino-4-methylbenzoyl)piperidine-4-carboxylic acid
CID 61158258
(3-amino-4-methylphenyl)-(4-tert-butylpiperidin-1-yl)methanone
CID 62091781
(3-amino-4-methylphenyl)-(1,4-oxazepan-4-yl)methanone
CID 55151996
(3-amino-4-methylphenyl)-(4-methoxypiperidin-1-yl)methanone
CID 43372645
N,N,2-trimethyl-5-(1-oxo-1,4-thiazinane-4-carbonyl)benzenesulfonamide
CID 110721530
(3-amino-4-methylphenyl)-(7,7-dimethyl-1,4-thiazepan-4-yl)methanone
CID 107452508
(3-amino-4-methylphenyl)-(4-hydroxy-4-methylazepan-1-yl)methanone
CID 107403478
1-(3-amino-4-methylbenzoyl)-1,4-diazepan-5-one
CID 63003194
1-(3-amino-4-methylbenzoyl)azetidine-3-carboxylic acid
CID 79311485
(3-amino-4-methylphenyl)-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone
CID 28723517

Frequently Asked Questions

What is the IUPAC name of (3-amino-4-methylphenyl)-(1-oxo-1,4-thiazinan-4-yl)methanone?
The IUPAC name of (3-amino-4-methylphenyl)-(1-oxo-1,4-thiazinan-4-yl)methanone (CID 54976973) is (3-amino-4-methylphenyl)-(1-oxo-1,4-thiazinan-4-yl)methanone.
What is the SMILES notation for (3-amino-4-methylphenyl)-(1-oxo-1,4-thiazinan-4-yl)methanone?
The canonical SMILES for (3-amino-4-methylphenyl)-(1-oxo-1,4-thiazinan-4-yl)methanone is Cc1ccc(C(=O)N2CCS(=O)CC2)cc1N.
What is the InChIKey of (3-amino-4-methylphenyl)-(1-oxo-1,4-thiazinan-4-yl)methanone?
The InChIKey is AWAMXLSTATVKGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2S/c1-9-2-3-10(8-11(9)13)12(15)14-4-6-17(16)7-5-14/h2-3,8H,4-7,13H2,1H3.
What are the key properties of (3-amino-4-methylphenyl)-(1-oxo-1,4-thiazinan-4-yl)methanone?
(3-amino-4-methylphenyl)-(1-oxo-1,4-thiazinan-4-yl)methanone has a molecular weight of 252.34 g/mol, XLogP of 0.78, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-4-methylphenyl)-(1-oxo-1,4-thiazinan-4-yl)methanone is sourced from PubChem (CID 54976973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).