2-(5-carbamothioyl-2-methylphenoxy)-N-pentan-3-ylacetamide

C15H22N2O2S — CID 107656503

IUPAC2-(5-carbamothioyl-2-methylphenoxy)-N-pentan-3-ylacetamide
SMILESCCC(CC)NC(=O)COc1cc(C(N)=S)ccc1C
InChIInChI=1S/C15H22N2O2S/c1-4-12(5-2)17-14(18)9-19-13-8-11(15(16)20)7-6-10(13)3/h6-8,12H,4-5,9H2,1-3H3,(H2,16,20)(H,17,18)
InChIKeyLVHUQXOJCYWZCD-UHFFFAOYSA-N
MW294.42 g/mol
LogP2.31
Rot. Bonds7

About 2-(5-carbamothioyl-2-methylphenoxy)-N-pentan-3-ylacetamide

2-(5-carbamothioyl-2-methylphenoxy)-N-pentan-3-ylacetamide (PubChem CID 107656503) has the molecular formula C15H22N2O2S and a molecular weight of 294.42 g/mol. Its IUPAC name is 2-(5-carbamothioyl-2-methylphenoxy)-N-pentan-3-ylacetamide.

Molecular Properties

Compound Name2-(5-carbamothioyl-2-methylphenoxy)-N-pentan-3-ylacetamide
PubChem CID107656503
Molecular FormulaC15H22N2O2S
Molecular Weight294.42 g/mol
Exact Mass294.14
IUPAC Name2-(5-carbamothioyl-2-methylphenoxy)-N-pentan-3-ylacetamide
SMILESCCC(CC)NC(=O)COc1cc(C(N)=S)ccc1C
InChIInChI=1S/C15H22N2O2S/c1-4-12(5-2)17-14(18)9-19-13-8-11(15(16)20)7-6-10(13)3/h6-8,12H,4-5,9H2,1-3H3,(H2,16,20)(H,17,18)
InChIKeyLVHUQXOJCYWZCD-UHFFFAOYSA-N
XLogP2.31
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.42
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-3-[2-oxo-2-(pentan-3-ylamino)ethoxy]benzoic acid
CID 45311911
2-(5-amino-2-methylphenoxy)-N-pentan-3-ylacetamide
CID 54957007
2-(5-carbamothioyl-2-methylphenoxy)-N-carbamoylacetamide
CID 107656441
2-(5-carbamothioyl-2-methylphenoxy)-N-(2-methylbutan-2-yl)acetamide
CID 107656260
2-(5-carbamothioyl-2-methylphenoxy)-N-cyclopropylacetamide
CID 107656439
2-(5-carbamothioyl-2-methylphenoxy)-N-(cyclopropylmethyl)acetamide
CID 107656363
2-(5-carbamothioyl-2-methylphenoxy)-N,N-dimethylacetamide
CID 107656284
2-(2-amino-4-methylphenoxy)-N-pentan-3-ylacetamide
CID 54957008
2-(4-chloro-2-methylphenoxy)-N-pentan-3-ylacetamide
CID 112779196
5-amino-2-[2-oxo-2-(pentan-3-ylamino)ethoxy]benzamide
CID 106956198
2-(4-carbamothioyl-2-methoxyphenoxy)-N-propan-2-ylacetamide
CID 24692965
2-(2-amino-5-methylphenoxy)-N-pentan-3-ylacetamide
CID 54956904

Frequently Asked Questions

What is the IUPAC name of 2-(5-carbamothioyl-2-methylphenoxy)-N-pentan-3-ylacetamide?
The IUPAC name of 2-(5-carbamothioyl-2-methylphenoxy)-N-pentan-3-ylacetamide (CID 107656503) is 2-(5-carbamothioyl-2-methylphenoxy)-N-pentan-3-ylacetamide.
What is the SMILES notation for 2-(5-carbamothioyl-2-methylphenoxy)-N-pentan-3-ylacetamide?
The canonical SMILES for 2-(5-carbamothioyl-2-methylphenoxy)-N-pentan-3-ylacetamide is CCC(CC)NC(=O)COc1cc(C(N)=S)ccc1C.
What is the InChIKey of 2-(5-carbamothioyl-2-methylphenoxy)-N-pentan-3-ylacetamide?
The InChIKey is LVHUQXOJCYWZCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O2S/c1-4-12(5-2)17-14(18)9-19-13-8-11(15(16)20)7-6-10(13)3/h6-8,12H,4-5,9H2,1-3H3,(H2,16,20)(H,17,18).
What are the key properties of 2-(5-carbamothioyl-2-methylphenoxy)-N-pentan-3-ylacetamide?
2-(5-carbamothioyl-2-methylphenoxy)-N-pentan-3-ylacetamide has a molecular weight of 294.42 g/mol, XLogP of 2.31, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-carbamothioyl-2-methylphenoxy)-N-pentan-3-ylacetamide is sourced from PubChem (CID 107656503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).