2-(5-carbamothioyl-2-methylphenoxy)-N,N-dimethylacetamide

C12H16N2O2S — CID 107656284

IUPAC2-(5-carbamothioyl-2-methylphenoxy)-N,N-dimethylacetamide
SMILESCc1ccc(C(N)=S)cc1OCC(=O)N(C)C
InChIInChI=1S/C12H16N2O2S/c1-8-4-5-9(12(13)17)6-10(8)16-7-11(15)14(2)3/h4-6H,7H2,1-3H3,(H2,13,17)
InChIKeyRSORPBAMQDMLFN-UHFFFAOYSA-N
MW252.34 g/mol
LogP1.10
Rot. Bonds4

About 2-(5-carbamothioyl-2-methylphenoxy)-N,N-dimethylacetamide

2-(5-carbamothioyl-2-methylphenoxy)-N,N-dimethylacetamide (PubChem CID 107656284) has the molecular formula C12H16N2O2S and a molecular weight of 252.34 g/mol. Its IUPAC name is 2-(5-carbamothioyl-2-methylphenoxy)-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-(5-carbamothioyl-2-methylphenoxy)-N,N-dimethylacetamide
PubChem CID107656284
Molecular FormulaC12H16N2O2S
Molecular Weight252.34 g/mol
Exact Mass252.09
IUPAC Name2-(5-carbamothioyl-2-methylphenoxy)-N,N-dimethylacetamide
SMILESCc1ccc(C(N)=S)cc1OCC(=O)N(C)C
InChIInChI=1S/C12H16N2O2S/c1-8-4-5-9(12(13)17)6-10(8)16-7-11(15)14(2)3/h4-6H,7H2,1-3H3,(H2,13,17)
InChIKeyRSORPBAMQDMLFN-UHFFFAOYSA-N
XLogP1.10
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.34
LogP ≤ 51.10
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

3-(5-carbamothioyl-2-methylphenoxy)-N,N-dimethylpropanamide
CID 107656566
3-[2-(dimethylamino)-2-oxoethoxy]-4-methylbenzoic acid
CID 60698832
2-(5-carbamothioyl-2-methylphenoxy)-N-carbamoylacetamide
CID 107656441
2-(5-carbamothioyl-2-methylphenoxy)-N-pentan-3-ylacetamide
CID 107656503
2-(5-carbamothioyl-2-methylphenoxy)-N-cyclopropylacetamide
CID 107656439
2-(5-carbamothioyl-2-methylphenoxy)-N-(2-methylbutan-2-yl)acetamide
CID 107656260
2-(5-carbamothioyl-2-methylphenoxy)-N-(cyclopropylmethyl)acetamide
CID 107656363
3-[2-[ethyl(methyl)amino]-2-oxoethoxy]-4-methylbenzoic acid
CID 61379950
2-(4-carbamothioyl-2-methoxyphenoxy)-N,N-diethylacetamide
CID 24690581
3-[3-(dimethylamino)-3-oxopropoxy]-4-methylbenzoic acid
CID 61379990
2-(4-carbamothioyl-2-fluorophenoxy)-N,N-diethylacetamide
CID 107665931
3-(2,3-dihydroxypropoxy)-4-methylbenzenecarbothioamide
CID 107656524

Frequently Asked Questions

What is the IUPAC name of 2-(5-carbamothioyl-2-methylphenoxy)-N,N-dimethylacetamide?
The IUPAC name of 2-(5-carbamothioyl-2-methylphenoxy)-N,N-dimethylacetamide (CID 107656284) is 2-(5-carbamothioyl-2-methylphenoxy)-N,N-dimethylacetamide.
What is the SMILES notation for 2-(5-carbamothioyl-2-methylphenoxy)-N,N-dimethylacetamide?
The canonical SMILES for 2-(5-carbamothioyl-2-methylphenoxy)-N,N-dimethylacetamide is Cc1ccc(C(N)=S)cc1OCC(=O)N(C)C.
What is the InChIKey of 2-(5-carbamothioyl-2-methylphenoxy)-N,N-dimethylacetamide?
The InChIKey is RSORPBAMQDMLFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2S/c1-8-4-5-9(12(13)17)6-10(8)16-7-11(15)14(2)3/h4-6H,7H2,1-3H3,(H2,13,17).
What are the key properties of 2-(5-carbamothioyl-2-methylphenoxy)-N,N-dimethylacetamide?
2-(5-carbamothioyl-2-methylphenoxy)-N,N-dimethylacetamide has a molecular weight of 252.34 g/mol, XLogP of 1.10, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-carbamothioyl-2-methylphenoxy)-N,N-dimethylacetamide is sourced from PubChem (CID 107656284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).