3-(5-carbamothioyl-2-methylphenoxy)-N,N-dimethylpropanamide

C13H18N2O2S — CID 107656566

IUPAC3-(5-carbamothioyl-2-methylphenoxy)-N,N-dimethylpropanamide
SMILESCc1ccc(C(N)=S)cc1OCCC(=O)N(C)C
InChIInChI=1S/C13H18N2O2S/c1-9-4-5-10(13(14)18)8-11(9)17-7-6-12(16)15(2)3/h4-5,8H,6-7H2,1-3H3,(H2,14,18)
InChIKeyHCRSOKQJPWPVGN-UHFFFAOYSA-N
MW266.37 g/mol
LogP1.49
Rot. Bonds5

About 3-(5-carbamothioyl-2-methylphenoxy)-N,N-dimethylpropanamide

3-(5-carbamothioyl-2-methylphenoxy)-N,N-dimethylpropanamide (PubChem CID 107656566) has the molecular formula C13H18N2O2S and a molecular weight of 266.37 g/mol. Its IUPAC name is 3-(5-carbamothioyl-2-methylphenoxy)-N,N-dimethylpropanamide.

Molecular Properties

Compound Name3-(5-carbamothioyl-2-methylphenoxy)-N,N-dimethylpropanamide
PubChem CID107656566
Molecular FormulaC13H18N2O2S
Molecular Weight266.37 g/mol
Exact Mass266.11
IUPAC Name3-(5-carbamothioyl-2-methylphenoxy)-N,N-dimethylpropanamide
SMILESCc1ccc(C(N)=S)cc1OCCC(=O)N(C)C
InChIInChI=1S/C13H18N2O2S/c1-9-4-5-10(13(14)18)8-11(9)17-7-6-12(16)15(2)3/h4-5,8H,6-7H2,1-3H3,(H2,14,18)
InChIKeyHCRSOKQJPWPVGN-UHFFFAOYSA-N
XLogP1.49
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.37
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(5-carbamothioyl-2-methylphenoxy)-N,N-dimethylacetamide
CID 107656284
3-[3-(dimethylamino)-3-oxopropoxy]-4-methylbenzoic acid
CID 61379990
3-(2,5-dimethylphenoxy)-N,N-dimethylpropanamide
CID 60637180
4-methyl-3-(3-phenoxypropoxy)benzenecarbothioamide
CID 107656189
2-(5-carbamothioyl-2-methylphenoxy)-N-carbamoylacetamide
CID 107656441
4-methyl-3-[2-(2-methylpropoxy)ethoxy]benzenecarbothioamide
CID 107656607
3-[2-(dimethylamino)-2-oxoethoxy]-4-methylbenzoic acid
CID 60698832
4-(2-hydroxyethoxy)-3-methylbenzenecarbothioamide
CID 60928966
3-(2,3-dihydroxypropoxy)-4-methylbenzenecarbothioamide
CID 107656524
2-(5-carbamothioyl-2-methylphenoxy)-N-cyclopropylacetamide
CID 107656439
2-(5-carbamothioyl-2-methylphenoxy)-N-pentan-3-ylacetamide
CID 107656503
3-(5-fluoro-2-methylphenoxy)propanethioamide
CID 102981847

Frequently Asked Questions

What is the IUPAC name of 3-(5-carbamothioyl-2-methylphenoxy)-N,N-dimethylpropanamide?
The IUPAC name of 3-(5-carbamothioyl-2-methylphenoxy)-N,N-dimethylpropanamide (CID 107656566) is 3-(5-carbamothioyl-2-methylphenoxy)-N,N-dimethylpropanamide.
What is the SMILES notation for 3-(5-carbamothioyl-2-methylphenoxy)-N,N-dimethylpropanamide?
The canonical SMILES for 3-(5-carbamothioyl-2-methylphenoxy)-N,N-dimethylpropanamide is Cc1ccc(C(N)=S)cc1OCCC(=O)N(C)C.
What is the InChIKey of 3-(5-carbamothioyl-2-methylphenoxy)-N,N-dimethylpropanamide?
The InChIKey is HCRSOKQJPWPVGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2S/c1-9-4-5-10(13(14)18)8-11(9)17-7-6-12(16)15(2)3/h4-5,8H,6-7H2,1-3H3,(H2,14,18).
What are the key properties of 3-(5-carbamothioyl-2-methylphenoxy)-N,N-dimethylpropanamide?
3-(5-carbamothioyl-2-methylphenoxy)-N,N-dimethylpropanamide has a molecular weight of 266.37 g/mol, XLogP of 1.49, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-carbamothioyl-2-methylphenoxy)-N,N-dimethylpropanamide is sourced from PubChem (CID 107656566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).