N-(3-methoxy-2,4-dimethylphenyl)-1-oxothian-4-amine

C14H21NO2S — CID 54981964

IUPACN-(3-methoxy-2,4-dimethylphenyl)-1-oxothian-4-amine
SMILESCOc1c(C)ccc(NC2CCS(=O)CC2)c1C
InChIInChI=1S/C14H21NO2S/c1-10-4-5-13(11(2)14(10)17-3)15-12-6-8-18(16)9-7-12/h4-5,12,15H,6-9H2,1-3H3
InChIKeyXYWUTZPJDIBISK-UHFFFAOYSA-N
MW267.39 g/mol
LogP2.64
Rot. Bonds3

About N-(3-methoxy-2,4-dimethylphenyl)-1-oxothian-4-amine

N-(3-methoxy-2,4-dimethylphenyl)-1-oxothian-4-amine (PubChem CID 54981964) has the molecular formula C14H21NO2S and a molecular weight of 267.39 g/mol. Its IUPAC name is N-(3-methoxy-2,4-dimethylphenyl)-1-oxothian-4-amine.

Molecular Properties

Compound NameN-(3-methoxy-2,4-dimethylphenyl)-1-oxothian-4-amine
PubChem CID54981964
Molecular FormulaC14H21NO2S
Molecular Weight267.39 g/mol
Exact Mass267.13
IUPAC NameN-(3-methoxy-2,4-dimethylphenyl)-1-oxothian-4-amine
SMILESCOc1c(C)ccc(NC2CCS(=O)CC2)c1C
InChIInChI=1S/C14H21NO2S/c1-10-4-5-13(11(2)14(10)17-3)15-12-6-8-18(16)9-7-12/h4-5,12,15H,6-9H2,1-3H3
InChIKeyXYWUTZPJDIBISK-UHFFFAOYSA-N
XLogP2.64
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.39
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(3-methoxy-2,4-dimethylphenyl)-1-oxothian-4-amine?
The IUPAC name of N-(3-methoxy-2,4-dimethylphenyl)-1-oxothian-4-amine (CID 54981964) is N-(3-methoxy-2,4-dimethylphenyl)-1-oxothian-4-amine.
What is the SMILES notation for N-(3-methoxy-2,4-dimethylphenyl)-1-oxothian-4-amine?
The canonical SMILES for N-(3-methoxy-2,4-dimethylphenyl)-1-oxothian-4-amine is COc1c(C)ccc(NC2CCS(=O)CC2)c1C.
What is the InChIKey of N-(3-methoxy-2,4-dimethylphenyl)-1-oxothian-4-amine?
The InChIKey is XYWUTZPJDIBISK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2S/c1-10-4-5-13(11(2)14(10)17-3)15-12-6-8-18(16)9-7-12/h4-5,12,15H,6-9H2,1-3H3.
What are the key properties of N-(3-methoxy-2,4-dimethylphenyl)-1-oxothian-4-amine?
N-(3-methoxy-2,4-dimethylphenyl)-1-oxothian-4-amine has a molecular weight of 267.39 g/mol, XLogP of 2.64, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methoxy-2,4-dimethylphenyl)-1-oxothian-4-amine is sourced from PubChem (CID 54981964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).