3-[4-[(2-methylthiolan-3-yl)amino]phenoxy]propanamide

C14H20N2O2S — CID 102671085

IUPAC3-[4-[(2-methylthiolan-3-yl)amino]phenoxy]propanamide
SMILESCC1SCCC1Nc1ccc(OCCC(N)=O)cc1
InChIInChI=1S/C14H20N2O2S/c1-10-13(7-9-19-10)16-11-2-4-12(5-3-11)18-8-6-14(15)17/h2-5,10,13,16H,6-9H2,1H3,(H2,15,17)
InChIKeyCKFUWGUKMQAMRJ-UHFFFAOYSA-N
MW280.39 g/mol
LogP2.25
Rot. Bonds6

About 3-[4-[(2-methylthiolan-3-yl)amino]phenoxy]propanamide

3-[4-[(2-methylthiolan-3-yl)amino]phenoxy]propanamide (PubChem CID 102671085) has the molecular formula C14H20N2O2S and a molecular weight of 280.39 g/mol. Its IUPAC name is 3-[4-[(2-methylthiolan-3-yl)amino]phenoxy]propanamide.

Molecular Properties

Compound Name3-[4-[(2-methylthiolan-3-yl)amino]phenoxy]propanamide
PubChem CID102671085
Molecular FormulaC14H20N2O2S
Molecular Weight280.39 g/mol
Exact Mass280.12
IUPAC Name3-[4-[(2-methylthiolan-3-yl)amino]phenoxy]propanamide
SMILESCC1SCCC1Nc1ccc(OCCC(N)=O)cc1
InChIInChI=1S/C14H20N2O2S/c1-10-13(7-9-19-10)16-11-2-4-12(5-3-11)18-8-6-14(15)17/h2-5,10,13,16H,6-9H2,1H3,(H2,15,17)
InChIKeyCKFUWGUKMQAMRJ-UHFFFAOYSA-N
XLogP2.25
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.39
LogP ≤ 52.25
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

3-[4-(2-bicyclo[2.2.1]heptanylamino)phenoxy]propanamide
CID 61308781
2-methyl-N-[4-(2,2,2-trifluoroethoxy)phenyl]thian-3-amine
CID 79957920
3-[4-[(5,5-dimethylthian-3-yl)amino]phenoxy]propanamide
CID 79953359
3-[4-(cyclohexylmethylamino)phenoxy]propanamide
CID 43676559
3-[4-(1-cyclopentylethylamino)phenoxy]propanamide
CID 62631553
3-[4-(methanesulfonamido)phenoxy]propanamide
CID 61062457
N-[4-(3-amino-3-oxopropoxy)phenyl]-2-bromo-3-methylbutanamide
CID 43696967
N-[4-(3-amino-3-oxopropoxy)phenyl]piperidine-4-carboxamide;hydrochloride
CID 119294944
3-amino-N-[4-(3-amino-3-oxopropoxy)phenyl]propanamide
CID 43700453
(2R)-2-amino-N-[4-(3-amino-3-oxopropoxy)phenyl]propanamide;hydrochloride
CID 119294951
2-[4-(thian-4-ylamino)phenoxy]acetamide
CID 43711231
N-[4-(3-amino-3-oxopropoxy)phenyl]-2-bromopropanamide
CID 114014328

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2-methylthiolan-3-yl)amino]phenoxy]propanamide?
The IUPAC name of 3-[4-[(2-methylthiolan-3-yl)amino]phenoxy]propanamide (CID 102671085) is 3-[4-[(2-methylthiolan-3-yl)amino]phenoxy]propanamide.
What is the SMILES notation for 3-[4-[(2-methylthiolan-3-yl)amino]phenoxy]propanamide?
The canonical SMILES for 3-[4-[(2-methylthiolan-3-yl)amino]phenoxy]propanamide is CC1SCCC1Nc1ccc(OCCC(N)=O)cc1.
What is the InChIKey of 3-[4-[(2-methylthiolan-3-yl)amino]phenoxy]propanamide?
The InChIKey is CKFUWGUKMQAMRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2S/c1-10-13(7-9-19-10)16-11-2-4-12(5-3-11)18-8-6-14(15)17/h2-5,10,13,16H,6-9H2,1H3,(H2,15,17).
What are the key properties of 3-[4-[(2-methylthiolan-3-yl)amino]phenoxy]propanamide?
3-[4-[(2-methylthiolan-3-yl)amino]phenoxy]propanamide has a molecular weight of 280.39 g/mol, XLogP of 2.25, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(2-methylthiolan-3-yl)amino]phenoxy]propanamide is sourced from PubChem (CID 102671085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).