2-[4-(thian-4-ylamino)phenoxy]acetamide

C13H18N2O2S — CID 43711231

IUPAC2-[4-(thian-4-ylamino)phenoxy]acetamide
SMILESNC(=O)COc1ccc(NC2CCSCC2)cc1
InChIInChI=1S/C13H18N2O2S/c14-13(16)9-17-12-3-1-10(2-4-12)15-11-5-7-18-8-6-11/h1-4,11,15H,5-9H2,(H2,14,16)
InChIKeyISZZNVNOAZTJHQ-UHFFFAOYSA-N
MW266.37 g/mol
LogP1.86
Rot. Bonds5

About 2-[4-(thian-4-ylamino)phenoxy]acetamide

2-[4-(thian-4-ylamino)phenoxy]acetamide (PubChem CID 43711231) has the molecular formula C13H18N2O2S and a molecular weight of 266.37 g/mol. Its IUPAC name is 2-[4-(thian-4-ylamino)phenoxy]acetamide.

Molecular Properties

Compound Name2-[4-(thian-4-ylamino)phenoxy]acetamide
PubChem CID43711231
Molecular FormulaC13H18N2O2S
Molecular Weight266.37 g/mol
Exact Mass266.11
IUPAC Name2-[4-(thian-4-ylamino)phenoxy]acetamide
SMILESNC(=O)COc1ccc(NC2CCSCC2)cc1
InChIInChI=1S/C13H18N2O2S/c14-13(16)9-17-12-3-1-10(2-4-12)15-11-5-7-18-8-6-11/h1-4,11,15H,5-9H2,(H2,14,16)
InChIKeyISZZNVNOAZTJHQ-UHFFFAOYSA-N
XLogP1.86
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.37
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[(4-propan-2-ylcyclohexyl)amino]phenoxy]acetamide
CID 62708775
2-[4-[(3-aminocyclopentyl)amino]phenoxy]acetamide
CID 79461446
2-[4-[(3-methylcyclobutyl)amino]phenoxy]acetamide
CID 104860036
N-(4-ethoxyphenyl)thian-4-amine
CID 43394937
2-[4-(2,3-dihydro-1H-inden-2-ylamino)phenoxy]acetamide
CID 43711232
2-[4-[(3-propan-2-ylcyclobutyl)amino]phenoxy]acetamide
CID 103561296
2-[4-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)amino]phenoxy]acetamide
CID 43711137
ethyl 4-(thian-4-ylamino)benzoate
CID 43511385
N-[4-[2-(dimethylamino)ethoxy]phenyl]thian-4-amine
CID 54863930
2-[4-(2-bicyclo[2.2.1]heptanylamino)phenoxy]acetamide
CID 61308415
methyl 2-[4-(cyclooctylamino)phenoxy]acetate
CID 43676794
2-[4-(1-cyclopropylpropylamino)phenoxy]acetamide
CID 64918188

Frequently Asked Questions

What is the IUPAC name of 2-[4-(thian-4-ylamino)phenoxy]acetamide?
The IUPAC name of 2-[4-(thian-4-ylamino)phenoxy]acetamide (CID 43711231) is 2-[4-(thian-4-ylamino)phenoxy]acetamide.
What is the SMILES notation for 2-[4-(thian-4-ylamino)phenoxy]acetamide?
The canonical SMILES for 2-[4-(thian-4-ylamino)phenoxy]acetamide is NC(=O)COc1ccc(NC2CCSCC2)cc1.
What is the InChIKey of 2-[4-(thian-4-ylamino)phenoxy]acetamide?
The InChIKey is ISZZNVNOAZTJHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2S/c14-13(16)9-17-12-3-1-10(2-4-12)15-11-5-7-18-8-6-11/h1-4,11,15H,5-9H2,(H2,14,16).
What are the key properties of 2-[4-(thian-4-ylamino)phenoxy]acetamide?
2-[4-(thian-4-ylamino)phenoxy]acetamide has a molecular weight of 266.37 g/mol, XLogP of 1.86, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(thian-4-ylamino)phenoxy]acetamide is sourced from PubChem (CID 43711231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).