2-(4-carbamothioyl-2-methoxyphenoxy)-N-propan-2-ylacetamide

C13H18N2O3S — CID 24692965

IUPAC2-(4-carbamothioyl-2-methoxyphenoxy)-N-propan-2-ylacetamide
SMILESCOc1cc(C(N)=S)ccc1OCC(=O)NC(C)C
InChIInChI=1S/C13H18N2O3S/c1-8(2)15-12(16)7-18-10-5-4-9(13(14)19)6-11(10)17-3/h4-6,8H,7H2,1-3H3,(H2,14,19)(H,15,16)
InChIKeyDTGGAVWTINZRNR-UHFFFAOYSA-N
MW282.37 g/mol
LogP1.23
Rot. Bonds6

About 2-(4-carbamothioyl-2-methoxyphenoxy)-N-propan-2-ylacetamide

2-(4-carbamothioyl-2-methoxyphenoxy)-N-propan-2-ylacetamide (PubChem CID 24692965) has the molecular formula C13H18N2O3S and a molecular weight of 282.37 g/mol. Its IUPAC name is 2-(4-carbamothioyl-2-methoxyphenoxy)-N-propan-2-ylacetamide.

Molecular Properties

Compound Name2-(4-carbamothioyl-2-methoxyphenoxy)-N-propan-2-ylacetamide
PubChem CID24692965
Molecular FormulaC13H18N2O3S
Molecular Weight282.37 g/mol
Exact Mass282.10
IUPAC Name2-(4-carbamothioyl-2-methoxyphenoxy)-N-propan-2-ylacetamide
SMILESCOc1cc(C(N)=S)ccc1OCC(=O)NC(C)C
InChIInChI=1S/C13H18N2O3S/c1-8(2)15-12(16)7-18-10-5-4-9(13(14)19)6-11(10)17-3/h4-6,8H,7H2,1-3H3,(H2,14,19)(H,15,16)
InChIKeyDTGGAVWTINZRNR-UHFFFAOYSA-N
XLogP1.23
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.37
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(hydrazinecarbonyl)-2-methoxyphenoxy]-N-propan-2-ylacetamide
CID 167446840
N-[(2S)-1-aminopropan-2-yl]-3-methoxy-4-[2-oxo-2-(propan-2-ylamino)ethoxy]benzamide
CID 120507137
ethene;3-methoxy-N-methyl-4-[2-oxo-2-(propan-2-ylamino)ethoxy]benzamide
CID 167446651
N-(2-amino-2-oxo-1-phenylethyl)-3-methoxy-4-[2-oxo-2-(propan-2-ylamino)ethoxy]benzamide
CID 55776273
3-methoxy-N-[2-(methylamino)propyl]-4-[2-oxo-2-(propan-2-ylamino)ethoxy]benzamide
CID 120832066
N-[(2R)-2-(ethylamino)propyl]-3-methoxy-4-[2-oxo-2-(propan-2-ylamino)ethoxy]benzamide
CID 120654487
N-(4-bromophenyl)-3-methoxy-4-[2-oxo-2-(propan-2-ylamino)ethoxy]benzamide
CID 46486629
(2-ethoxyphenyl) 3-methoxy-4-[2-oxo-2-(propan-2-ylamino)ethoxy]benzoate
CID 55771663
2-(4-acetyl-2-methoxyphenoxy)-N-[(2S)-5-methylhexan-2-yl]acetamide
CID 8808315
N-(4-aminocyclohexyl)-3-methoxy-4-[2-oxo-2-(propan-2-ylamino)ethoxy]benzamide;hydrochloride
CID 119478225
2-(4-carbamothioyl-2-methoxyphenoxy)-N,N-diethylacetamide
CID 24690581
3-methoxy-N-[1-(4-methoxyphenyl)-2-methylpropyl]-4-[2-oxo-2-(propan-2-ylamino)ethoxy]benzamide
CID 55772596

Frequently Asked Questions

What is the IUPAC name of 2-(4-carbamothioyl-2-methoxyphenoxy)-N-propan-2-ylacetamide?
The IUPAC name of 2-(4-carbamothioyl-2-methoxyphenoxy)-N-propan-2-ylacetamide (CID 24692965) is 2-(4-carbamothioyl-2-methoxyphenoxy)-N-propan-2-ylacetamide.
What is the SMILES notation for 2-(4-carbamothioyl-2-methoxyphenoxy)-N-propan-2-ylacetamide?
The canonical SMILES for 2-(4-carbamothioyl-2-methoxyphenoxy)-N-propan-2-ylacetamide is COc1cc(C(N)=S)ccc1OCC(=O)NC(C)C.
What is the InChIKey of 2-(4-carbamothioyl-2-methoxyphenoxy)-N-propan-2-ylacetamide?
The InChIKey is DTGGAVWTINZRNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3S/c1-8(2)15-12(16)7-18-10-5-4-9(13(14)19)6-11(10)17-3/h4-6,8H,7H2,1-3H3,(H2,14,19)(H,15,16).
What are the key properties of 2-(4-carbamothioyl-2-methoxyphenoxy)-N-propan-2-ylacetamide?
2-(4-carbamothioyl-2-methoxyphenoxy)-N-propan-2-ylacetamide has a molecular weight of 282.37 g/mol, XLogP of 1.23, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-carbamothioyl-2-methoxyphenoxy)-N-propan-2-ylacetamide is sourced from PubChem (CID 24692965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).