2-[[2-(4-carbamothioylphenoxy)acetyl]amino]-3-methylbutanamide

C14H19N3O3S — CID 106345607

IUPAC2-[[2-(4-carbamothioylphenoxy)acetyl]amino]-3-methylbutanamide
SMILESCC(C)C(NC(=O)COc1ccc(C(N)=S)cc1)C(N)=O
InChIInChI=1S/C14H19N3O3S/c1-8(2)12(13(15)19)17-11(18)7-20-10-5-3-9(4-6-10)14(16)21/h3-6,8,12H,7H2,1-2H3,(H2,15,19)(H2,16,21)(H,17,18)
InChIKeyQUWMNTPXIRKPNE-UHFFFAOYSA-N
MW309.39 g/mol
LogP0.33
Rot. Bonds7

About 2-[[2-(4-carbamothioylphenoxy)acetyl]amino]-3-methylbutanamide

2-[[2-(4-carbamothioylphenoxy)acetyl]amino]-3-methylbutanamide (PubChem CID 106345607) has the molecular formula C14H19N3O3S and a molecular weight of 309.39 g/mol. Its IUPAC name is 2-[[2-(4-carbamothioylphenoxy)acetyl]amino]-3-methylbutanamide.

Molecular Properties

Compound Name2-[[2-(4-carbamothioylphenoxy)acetyl]amino]-3-methylbutanamide
PubChem CID106345607
Molecular FormulaC14H19N3O3S
Molecular Weight309.39 g/mol
Exact Mass309.11
IUPAC Name2-[[2-(4-carbamothioylphenoxy)acetyl]amino]-3-methylbutanamide
SMILESCC(C)C(NC(=O)COc1ccc(C(N)=S)cc1)C(N)=O
InChIInChI=1S/C14H19N3O3S/c1-8(2)12(13(15)19)17-11(18)7-20-10-5-3-9(4-6-10)14(16)21/h3-6,8,12H,7H2,1-2H3,(H2,15,19)(H2,16,21)(H,17,18)
InChIKeyQUWMNTPXIRKPNE-UHFFFAOYSA-N
XLogP0.33
TPSA107.44 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 50.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(4-carbamothioylphenoxy)-N-[1-(1H-pyrazol-4-yl)ethyl]acetamide
CID 106217451
(2S)-2-[[2-(4-benzoylphenoxy)acetyl]amino]-3-methylbutanoic acid
CID 119359613
methyl 2-[[2-(4-carbamothioylphenoxy)acetyl]amino]acetate
CID 24690991
2-(4-carbamothioylphenoxy)-N-(1-methylcyclopentyl)acetamide
CID 64688246
[(2S)-1-[2-[2-(4-fluorophenoxy)acetyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]urea
CID 9379100
2-[[2-(4-carbamothioylphenoxy)acetyl]amino]-N-ethylacetamide
CID 43567092
(2S)-2-[[2-(4-chlorophenoxy)acetyl]amino]-3-methylbutanoic acid
CID 9157390
(2S)-2-[[2-(4-carbamoylphenoxy)acetyl]amino]propanoic acid
CID 119943040
3-methyl-2-[[2-(4-phenoxyphenoxy)acetyl]amino]butanoic acid
CID 3630383
(2R)-3-methyl-2-[[2-[4-(4-methylphenyl)phenoxy]acetyl]amino]butanoic acid
CID 9157303
2-(4-carbamothioyl-2-methoxyphenoxy)-N-propan-2-ylacetamide
CID 24692965
2-(4-carbamothioylphenoxy)-N-(pyridin-4-ylmethyl)acetamide
CID 29283325

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-carbamothioylphenoxy)acetyl]amino]-3-methylbutanamide?
The IUPAC name of 2-[[2-(4-carbamothioylphenoxy)acetyl]amino]-3-methylbutanamide (CID 106345607) is 2-[[2-(4-carbamothioylphenoxy)acetyl]amino]-3-methylbutanamide.
What is the SMILES notation for 2-[[2-(4-carbamothioylphenoxy)acetyl]amino]-3-methylbutanamide?
The canonical SMILES for 2-[[2-(4-carbamothioylphenoxy)acetyl]amino]-3-methylbutanamide is CC(C)C(NC(=O)COc1ccc(C(N)=S)cc1)C(N)=O.
What is the InChIKey of 2-[[2-(4-carbamothioylphenoxy)acetyl]amino]-3-methylbutanamide?
The InChIKey is QUWMNTPXIRKPNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O3S/c1-8(2)12(13(15)19)17-11(18)7-20-10-5-3-9(4-6-10)14(16)21/h3-6,8,12H,7H2,1-2H3,(H2,15,19)(H2,16,21)(H,17,18).
What are the key properties of 2-[[2-(4-carbamothioylphenoxy)acetyl]amino]-3-methylbutanamide?
2-[[2-(4-carbamothioylphenoxy)acetyl]amino]-3-methylbutanamide has a molecular weight of 309.39 g/mol, XLogP of 0.33, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-carbamothioylphenoxy)acetyl]amino]-3-methylbutanamide is sourced from PubChem (CID 106345607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).