methanethioamide;2-(4-methylphenoxy)acetic acid;2-methylpropanenitrile

C14H20N2O3S — CID 177341539

IUPACmethanethioamide;2-(4-methylphenoxy)acetic acid;2-methylpropanenitrile
SMILESCC(C)C#N.Cc1ccc(OCC(=O)O)cc1.NC=S
InChIInChI=1S/C9H10O3.C4H7N.CH3NS/c1-7-2-4-8(5-3-7)12-6-9(10)11;1-4(2)3-5;2-1-3/h2-5H,6H2,1H3,(H,10,11);4H,1-2H3;1H,(H2,2,3)
InChIKeyGPSWTICRAPMOFG-UHFFFAOYSA-N
MW296.39 g/mol
LogP2.53
Rot. Bonds3

About methanethioamide;2-(4-methylphenoxy)acetic acid;2-methylpropanenitrile

methanethioamide;2-(4-methylphenoxy)acetic acid;2-methylpropanenitrile (PubChem CID 177341539) has the molecular formula C14H20N2O3S and a molecular weight of 296.39 g/mol. Its IUPAC name is methanethioamide;2-(4-methylphenoxy)acetic acid;2-methylpropanenitrile.

Molecular Properties

Compound Namemethanethioamide;2-(4-methylphenoxy)acetic acid;2-methylpropanenitrile
PubChem CID177341539
Molecular FormulaC14H20N2O3S
Molecular Weight296.39 g/mol
Exact Mass296.12
IUPAC Namemethanethioamide;2-(4-methylphenoxy)acetic acid;2-methylpropanenitrile
SMILESCC(C)C#N.Cc1ccc(OCC(=O)O)cc1.NC=S
InChIInChI=1S/C9H10O3.C4H7N.CH3NS/c1-7-2-4-8(5-3-7)12-6-9(10)11;1-4(2)3-5;2-1-3/h2-5H,6H2,1H3,(H,10,11);4H,1-2H3;1H,(H2,2,3)
InChIKeyGPSWTICRAPMOFG-UHFFFAOYSA-N
XLogP2.53
TPSA96.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.39
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methanethioamide;2-(4-methylphenoxy)acetic acid;2-methylpropanenitrile?
The IUPAC name of methanethioamide;2-(4-methylphenoxy)acetic acid;2-methylpropanenitrile (CID 177341539) is methanethioamide;2-(4-methylphenoxy)acetic acid;2-methylpropanenitrile.
What is the SMILES notation for methanethioamide;2-(4-methylphenoxy)acetic acid;2-methylpropanenitrile?
The canonical SMILES for methanethioamide;2-(4-methylphenoxy)acetic acid;2-methylpropanenitrile is CC(C)C#N.Cc1ccc(OCC(=O)O)cc1.NC=S.
What is the InChIKey of methanethioamide;2-(4-methylphenoxy)acetic acid;2-methylpropanenitrile?
The InChIKey is GPSWTICRAPMOFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O3.C4H7N.CH3NS/c1-7-2-4-8(5-3-7)12-6-9(10)11;1-4(2)3-5;2-1-3/h2-5H,6H2,1H3,(H,10,11);4H,1-2H3;1H,(H2,2,3).
What are the key properties of methanethioamide;2-(4-methylphenoxy)acetic acid;2-methylpropanenitrile?
methanethioamide;2-(4-methylphenoxy)acetic acid;2-methylpropanenitrile has a molecular weight of 296.39 g/mol, XLogP of 2.53, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methanethioamide;2-(4-methylphenoxy)acetic acid;2-methylpropanenitrile is sourced from PubChem (CID 177341539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).