3-[4-[(5,5-dimethylthian-3-yl)amino]phenoxy]propanamide

C16H24N2O2S — CID 79953359

IUPAC3-[4-[(5,5-dimethylthian-3-yl)amino]phenoxy]propanamide
SMILESCC1(C)CSCC(Nc2ccc(OCCC(N)=O)cc2)C1
InChIInChI=1S/C16H24N2O2S/c1-16(2)9-13(10-21-11-16)18-12-3-5-14(6-4-12)20-8-7-15(17)19/h3-6,13,18H,7-11H2,1-2H3,(H2,17,19)
InChIKeyBYXRUBCJCXKTGG-UHFFFAOYSA-N
MW308.45 g/mol
LogP2.88
Rot. Bonds6

About 3-[4-[(5,5-dimethylthian-3-yl)amino]phenoxy]propanamide

3-[4-[(5,5-dimethylthian-3-yl)amino]phenoxy]propanamide (PubChem CID 79953359) has the molecular formula C16H24N2O2S and a molecular weight of 308.45 g/mol. Its IUPAC name is 3-[4-[(5,5-dimethylthian-3-yl)amino]phenoxy]propanamide.

Molecular Properties

Compound Name3-[4-[(5,5-dimethylthian-3-yl)amino]phenoxy]propanamide
PubChem CID79953359
Molecular FormulaC16H24N2O2S
Molecular Weight308.45 g/mol
Exact Mass308.16
IUPAC Name3-[4-[(5,5-dimethylthian-3-yl)amino]phenoxy]propanamide
SMILESCC1(C)CSCC(Nc2ccc(OCCC(N)=O)cc2)C1
InChIInChI=1S/C16H24N2O2S/c1-16(2)9-13(10-21-11-16)18-12-3-5-14(6-4-12)20-8-7-15(17)19/h3-6,13,18H,7-11H2,1-2H3,(H2,17,19)
InChIKeyBYXRUBCJCXKTGG-UHFFFAOYSA-N
XLogP2.88
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.45
LogP ≤ 52.88
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

N-(4-bromophenyl)-5,5-dimethylthian-3-amine
CID 79955508
3-[4-[(2-methylthiolan-3-yl)amino]phenoxy]propanamide
CID 102671085
N-(4-butylphenyl)-5,5-dimethylthian-3-amine
CID 79955328
2-[4-(thian-4-ylamino)phenoxy]acetamide
CID 43711231
N-[3-[(5,5-dimethylthian-3-yl)amino]phenyl]propanamide
CID 79955057
N-[2-chloro-4-[(5,5-dimethylthian-3-yl)amino]phenyl]acetamide
CID 79955537
N-(5,5-dimethylthian-3-yl)quinoxalin-6-amine
CID 79958714
N-(3,3-dimethylcyclopentyl)-4-(2-methoxyethoxy)aniline
CID 80705000
3-[4-(1-cyclopentylethylamino)phenoxy]propanamide
CID 62631553
2-[4-[(3-methylcyclobutyl)amino]phenoxy]acetamide
CID 104860036
3-[4-(2-bicyclo[2.2.1]heptanylamino)phenoxy]propanamide
CID 61308781
3-[4-(methanesulfonamido)phenoxy]propanamide
CID 61062457

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(5,5-dimethylthian-3-yl)amino]phenoxy]propanamide?
The IUPAC name of 3-[4-[(5,5-dimethylthian-3-yl)amino]phenoxy]propanamide (CID 79953359) is 3-[4-[(5,5-dimethylthian-3-yl)amino]phenoxy]propanamide.
What is the SMILES notation for 3-[4-[(5,5-dimethylthian-3-yl)amino]phenoxy]propanamide?
The canonical SMILES for 3-[4-[(5,5-dimethylthian-3-yl)amino]phenoxy]propanamide is CC1(C)CSCC(Nc2ccc(OCCC(N)=O)cc2)C1.
What is the InChIKey of 3-[4-[(5,5-dimethylthian-3-yl)amino]phenoxy]propanamide?
The InChIKey is BYXRUBCJCXKTGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O2S/c1-16(2)9-13(10-21-11-16)18-12-3-5-14(6-4-12)20-8-7-15(17)19/h3-6,13,18H,7-11H2,1-2H3,(H2,17,19).
What are the key properties of 3-[4-[(5,5-dimethylthian-3-yl)amino]phenoxy]propanamide?
3-[4-[(5,5-dimethylthian-3-yl)amino]phenoxy]propanamide has a molecular weight of 308.45 g/mol, XLogP of 2.88, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(5,5-dimethylthian-3-yl)amino]phenoxy]propanamide is sourced from PubChem (CID 79953359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).