N-(4-methoxy-3-methylphenyl)-1-oxothian-4-amine

C13H19NO2S — CID 54981489

IUPACN-(4-methoxy-3-methylphenyl)-1-oxothian-4-amine
SMILESCOc1ccc(NC2CCS(=O)CC2)cc1C
InChIInChI=1S/C13H19NO2S/c1-10-9-12(3-4-13(10)16-2)14-11-5-7-17(15)8-6-11/h3-4,9,11,14H,5-8H2,1-2H3
InChIKeyOQDLBFMOJFFBRY-UHFFFAOYSA-N
MW253.37 g/mol
LogP2.33
Rot. Bonds3

About N-(4-methoxy-3-methylphenyl)-1-oxothian-4-amine

N-(4-methoxy-3-methylphenyl)-1-oxothian-4-amine (PubChem CID 54981489) has the molecular formula C13H19NO2S and a molecular weight of 253.37 g/mol. Its IUPAC name is N-(4-methoxy-3-methylphenyl)-1-oxothian-4-amine.

Molecular Properties

Compound NameN-(4-methoxy-3-methylphenyl)-1-oxothian-4-amine
PubChem CID54981489
Molecular FormulaC13H19NO2S
Molecular Weight253.37 g/mol
Exact Mass253.11
IUPAC NameN-(4-methoxy-3-methylphenyl)-1-oxothian-4-amine
SMILESCOc1ccc(NC2CCS(=O)CC2)cc1C
InChIInChI=1S/C13H19NO2S/c1-10-9-12(3-4-13(10)16-2)14-11-5-7-17(15)8-6-11/h3-4,9,11,14H,5-8H2,1-2H3
InChIKeyOQDLBFMOJFFBRY-UHFFFAOYSA-N
XLogP2.33
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.37
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

N-(3-cyclopropylcyclohexyl)-4-methoxy-3-methylaniline
CID 64624416
N-(4-methoxy-3-methylphenyl)-4-propan-2-ylcycloheptan-1-amine
CID 65091463
N-(4-methoxy-2-methylphenyl)-1-oxothian-4-amine
CID 62871144
4-methoxy-3-methyl-N-(3,3,5,5-tetramethylcyclohexyl)aniline
CID 115998881
N-[2-methyl-5-[(1-oxothian-4-yl)amino]phenyl]acetamide
CID 54981771
5-methoxy-3-N-(1-oxothian-4-yl)benzene-1,3-diamine
CID 113479702
N-(4-methoxy-3-methylphenyl)-1,5-dimethylpyrrolidin-3-amine
CID 81466833
N-cyclobutyl-4-ethoxy-3-methylaniline
CID 115884846
N-(3-methoxy-2,4-dimethylphenyl)-1-oxothian-4-amine
CID 54981964
N-(2-ethylcyclopentyl)-4-methoxy-3-methylaniline
CID 113483426
3-bromo-N-cyclopentyl-4-methoxyaniline
CID 63999867
4-(3,4-dimethoxyanilino)cyclohexan-1-ol
CID 82539356

Frequently Asked Questions

What is the IUPAC name of N-(4-methoxy-3-methylphenyl)-1-oxothian-4-amine?
The IUPAC name of N-(4-methoxy-3-methylphenyl)-1-oxothian-4-amine (CID 54981489) is N-(4-methoxy-3-methylphenyl)-1-oxothian-4-amine.
What is the SMILES notation for N-(4-methoxy-3-methylphenyl)-1-oxothian-4-amine?
The canonical SMILES for N-(4-methoxy-3-methylphenyl)-1-oxothian-4-amine is COc1ccc(NC2CCS(=O)CC2)cc1C.
What is the InChIKey of N-(4-methoxy-3-methylphenyl)-1-oxothian-4-amine?
The InChIKey is OQDLBFMOJFFBRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2S/c1-10-9-12(3-4-13(10)16-2)14-11-5-7-17(15)8-6-11/h3-4,9,11,14H,5-8H2,1-2H3.
What are the key properties of N-(4-methoxy-3-methylphenyl)-1-oxothian-4-amine?
N-(4-methoxy-3-methylphenyl)-1-oxothian-4-amine has a molecular weight of 253.37 g/mol, XLogP of 2.33, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxy-3-methylphenyl)-1-oxothian-4-amine is sourced from PubChem (CID 54981489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).