(3-amino-2-methylphenyl)-thiomorpholin-4-ylmethanone

C12H16N2OS — CID 28786513

IUPAC(3-amino-2-methylphenyl)-thiomorpholin-4-ylmethanone
SMILESCc1c(N)cccc1C(=O)N1CCSCC1
InChIInChI=1S/C12H16N2OS/c1-9-10(3-2-4-11(9)13)12(15)14-5-7-16-8-6-14/h2-4H,5-8,13H2,1H3
InChIKeyXCEIUIICMVGVFC-UHFFFAOYSA-N
MW236.34 g/mol
LogP1.77
Rot. Bonds1

About (3-amino-2-methylphenyl)-thiomorpholin-4-ylmethanone

(3-amino-2-methylphenyl)-thiomorpholin-4-ylmethanone (PubChem CID 28786513) has the molecular formula C12H16N2OS and a molecular weight of 236.34 g/mol. Its IUPAC name is (3-amino-2-methylphenyl)-thiomorpholin-4-ylmethanone.

Molecular Properties

Compound Name(3-amino-2-methylphenyl)-thiomorpholin-4-ylmethanone
PubChem CID28786513
Molecular FormulaC12H16N2OS
Molecular Weight236.34 g/mol
Exact Mass236.10
IUPAC Name(3-amino-2-methylphenyl)-thiomorpholin-4-ylmethanone
SMILESCc1c(N)cccc1C(=O)N1CCSCC1
InChIInChI=1S/C12H16N2OS/c1-9-10(3-2-4-11(9)13)12(15)14-5-7-16-8-6-14/h2-4H,5-8,13H2,1H3
InChIKeyXCEIUIICMVGVFC-UHFFFAOYSA-N
XLogP1.77
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.34
LogP ≤ 51.77
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

1-[4-(3-amino-2-methylbenzoyl)piperazin-1-yl]ethanone
CID 16785939
(3-iodo-2-methylphenyl)-thiomorpholin-4-ylmethanone
CID 71918877
(3-amino-2-methylphenyl)-(4-cyclopropylpiperazin-1-yl)methanone
CID 61115004
(3-amino-2-chlorophenyl)-(1,4-thiazepan-4-yl)methanone
CID 112575733
(3-amino-2-methylphenyl)-(4-methylazepan-1-yl)methanone
CID 55247851
(2-amino-3-fluorophenyl)-thiomorpholin-4-ylmethanone
CID 62650571
(3-amino-2-methylphenyl)-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)methanone
CID 114407203
(3-amino-2-methylphenyl)-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 28723150
(3-amino-2-methylphenyl)-[4-(3-methylphenyl)piperazin-1-yl]methanone
CID 28723176
3-amino-N-[2-methyl-3-(thiomorpholine-4-carbonyl)phenyl]propanamide;hydrochloride
CID 119310619
2-(thiomorpholine-4-carbonyl)benzoic acid
CID 14298712
(2,3-dimethyl-1H-indol-7-yl)-thiomorpholin-4-ylmethanone
CID 87019766

Frequently Asked Questions

What is the IUPAC name of (3-amino-2-methylphenyl)-thiomorpholin-4-ylmethanone?
The IUPAC name of (3-amino-2-methylphenyl)-thiomorpholin-4-ylmethanone (CID 28786513) is (3-amino-2-methylphenyl)-thiomorpholin-4-ylmethanone.
What is the SMILES notation for (3-amino-2-methylphenyl)-thiomorpholin-4-ylmethanone?
The canonical SMILES for (3-amino-2-methylphenyl)-thiomorpholin-4-ylmethanone is Cc1c(N)cccc1C(=O)N1CCSCC1.
What is the InChIKey of (3-amino-2-methylphenyl)-thiomorpholin-4-ylmethanone?
The InChIKey is XCEIUIICMVGVFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2OS/c1-9-10(3-2-4-11(9)13)12(15)14-5-7-16-8-6-14/h2-4H,5-8,13H2,1H3.
What are the key properties of (3-amino-2-methylphenyl)-thiomorpholin-4-ylmethanone?
(3-amino-2-methylphenyl)-thiomorpholin-4-ylmethanone has a molecular weight of 236.34 g/mol, XLogP of 1.77, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-2-methylphenyl)-thiomorpholin-4-ylmethanone is sourced from PubChem (CID 28786513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).