2-[3-[(4,4-dimethylthian-3-yl)amino]phenoxy]acetamide

C15H22N2O2S — CID 79947927

IUPAC2-[3-[(4,4-dimethylthian-3-yl)amino]phenoxy]acetamide
SMILESCC1(C)CCSCC1Nc1cccc(OCC(N)=O)c1
InChIInChI=1S/C15H22N2O2S/c1-15(2)6-7-20-10-13(15)17-11-4-3-5-12(8-11)19-9-14(16)18/h3-5,8,13,17H,6-7,9-10H2,1-2H3,(H2,16,18)
InChIKeyDYRJNHUYAZIUFR-UHFFFAOYSA-N
MW294.42 g/mol
LogP2.49
Rot. Bonds5

About 2-[3-[(4,4-dimethylthian-3-yl)amino]phenoxy]acetamide

2-[3-[(4,4-dimethylthian-3-yl)amino]phenoxy]acetamide (PubChem CID 79947927) has the molecular formula C15H22N2O2S and a molecular weight of 294.42 g/mol. Its IUPAC name is 2-[3-[(4,4-dimethylthian-3-yl)amino]phenoxy]acetamide.

Molecular Properties

Compound Name2-[3-[(4,4-dimethylthian-3-yl)amino]phenoxy]acetamide
PubChem CID79947927
Molecular FormulaC15H22N2O2S
Molecular Weight294.42 g/mol
Exact Mass294.14
IUPAC Name2-[3-[(4,4-dimethylthian-3-yl)amino]phenoxy]acetamide
SMILESCC1(C)CCSCC1Nc1cccc(OCC(N)=O)c1
InChIInChI=1S/C15H22N2O2S/c1-15(2)6-7-20-10-13(15)17-11-4-3-5-12(8-11)19-9-14(16)18/h3-5,8,13,17H,6-7,9-10H2,1-2H3,(H2,16,18)
InChIKeyDYRJNHUYAZIUFR-UHFFFAOYSA-N
XLogP2.49
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.42
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-[(4,4-dimethylthian-3-yl)amino]phenyl]acetamide
CID 79951402
2-[3-[(5-methylthiolan-3-yl)amino]phenoxy]acetamide
CID 79941354
2-[3-[(2,4,4-trimethylcyclohexyl)amino]phenoxy]acetamide
CID 81302858
1-amino-N-[3-(2-amino-2-oxoethoxy)phenyl]cyclopropane-1-carboxamide;hydrochloride
CID 119702073
4,4-dimethyl-N-(3-methylsulfanylphenyl)thian-3-amine
CID 79952102
ethyl 4-[(4,4-dimethylthian-3-yl)amino]benzoate
CID 79951721
2-[3-[(2-methoxycyclohexyl)amino]phenoxy]acetamide
CID 43785927
2-[3-(cyclopropylmethylamino)phenoxy]acetamide
CID 43720269
N-[4-(2-methoxyethoxy)phenyl]-4,4-dimethylthian-3-amine
CID 79949028
1-amino-N-[3-(2-amino-2-oxoethoxy)phenyl]cyclopentane-1-carboxamide
CID 60852261
2-[3-(dicyclopropylmethylamino)phenoxy]acetamide
CID 43720251
2-[3-(2-methylpropylamino)phenoxy]acetamide
CID 43720195

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4,4-dimethylthian-3-yl)amino]phenoxy]acetamide?
The IUPAC name of 2-[3-[(4,4-dimethylthian-3-yl)amino]phenoxy]acetamide (CID 79947927) is 2-[3-[(4,4-dimethylthian-3-yl)amino]phenoxy]acetamide.
What is the SMILES notation for 2-[3-[(4,4-dimethylthian-3-yl)amino]phenoxy]acetamide?
The canonical SMILES for 2-[3-[(4,4-dimethylthian-3-yl)amino]phenoxy]acetamide is CC1(C)CCSCC1Nc1cccc(OCC(N)=O)c1.
What is the InChIKey of 2-[3-[(4,4-dimethylthian-3-yl)amino]phenoxy]acetamide?
The InChIKey is DYRJNHUYAZIUFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O2S/c1-15(2)6-7-20-10-13(15)17-11-4-3-5-12(8-11)19-9-14(16)18/h3-5,8,13,17H,6-7,9-10H2,1-2H3,(H2,16,18).
What are the key properties of 2-[3-[(4,4-dimethylthian-3-yl)amino]phenoxy]acetamide?
2-[3-[(4,4-dimethylthian-3-yl)amino]phenoxy]acetamide has a molecular weight of 294.42 g/mol, XLogP of 2.49, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(4,4-dimethylthian-3-yl)amino]phenoxy]acetamide is sourced from PubChem (CID 79947927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).