(1-ethoxy-1-oxo-3-phenylpropan-2-yl)carbamodithioic acid

C12H15NO2S2 — CID 11780574

IUPAC(1-ethoxy-1-oxo-3-phenylpropan-2-yl)carbamodithioic acid
SMILESCCOC(=O)C(Cc1ccccc1)NC(=S)S
InChIInChI=1S/C12H15NO2S2/c1-2-15-11(14)10(13-12(16)17)8-9-6-4-3-5-7-9/h3-7,10H,2,8H2,1H3,(H2,13,16,17)
InChIKeyRQBCWBXEVVDFHH-UHFFFAOYSA-N
MW269.39 g/mol
LogP1.97
Rot. Bonds5

About (1-ethoxy-1-oxo-3-phenylpropan-2-yl)carbamodithioic acid

(1-ethoxy-1-oxo-3-phenylpropan-2-yl)carbamodithioic acid (PubChem CID 11780574) has the molecular formula C12H15NO2S2 and a molecular weight of 269.39 g/mol. Its IUPAC name is (1-ethoxy-1-oxo-3-phenylpropan-2-yl)carbamodithioic acid.

Molecular Properties

Compound Name(1-ethoxy-1-oxo-3-phenylpropan-2-yl)carbamodithioic acid
PubChem CID11780574
Molecular FormulaC12H15NO2S2
Molecular Weight269.39 g/mol
Exact Mass269.05
IUPAC Name(1-ethoxy-1-oxo-3-phenylpropan-2-yl)carbamodithioic acid
SMILESCCOC(=O)C(Cc1ccccc1)NC(=S)S
InChIInChI=1S/C12H15NO2S2/c1-2-15-11(14)10(13-12(16)17)8-9-6-4-3-5-7-9/h3-7,10H,2,8H2,1H3,(H2,13,16,17)
InChIKeyRQBCWBXEVVDFHH-UHFFFAOYSA-N
XLogP1.97
TPSA38.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.39
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

ethyl (2S)-3-phenyl-2-[(2-sulfanylacetyl)amino]propanoate
CID 25257147
[(2S)-1-oxo-3-phenyl-1-prop-2-enoxypropan-2-yl]carbamodithioic acid
CID 10755288
ethyl (2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-phenylpropanoate
CID 15546721
ethyl 3-(4-hydroxyphenyl)-2-[(2-phenylacetyl)amino]propanoate
CID 11131238
ethyl (2S)-3-phenyl-2-(2-propylpentanoylamino)propanoate
CID 10829459
ethyl 3-phenyl-2-[(2-thiophen-3-ylacetyl)amino]propanoate
CID 110183706
ethyl (2S)-2-[(2-aminobenzoyl)amino]-3-phenylpropanoate
CID 10686559
ethyl 2-[(2-chlorobenzoyl)amino]-3-phenylpropanoate
CID 43877551
ethyl 2-(furan-2-carbonylamino)-3-phenylpropanoate
CID 43877560
ethyl (2S)-2-[[(2S,3S)-2,3-diacetyloxy-4-[[(2S)-1-ethoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoate
CID 501435
ethyl (2S)-2-formamido-3-phenylpropanoate
CID 10198363
(1-methoxy-1-oxo-3-phenylpropan-2-yl)carbamothioic S-acid
CID 89345339

Frequently Asked Questions

What is the IUPAC name of (1-ethoxy-1-oxo-3-phenylpropan-2-yl)carbamodithioic acid?
The IUPAC name of (1-ethoxy-1-oxo-3-phenylpropan-2-yl)carbamodithioic acid (CID 11780574) is (1-ethoxy-1-oxo-3-phenylpropan-2-yl)carbamodithioic acid.
What is the SMILES notation for (1-ethoxy-1-oxo-3-phenylpropan-2-yl)carbamodithioic acid?
The canonical SMILES for (1-ethoxy-1-oxo-3-phenylpropan-2-yl)carbamodithioic acid is CCOC(=O)C(Cc1ccccc1)NC(=S)S.
What is the InChIKey of (1-ethoxy-1-oxo-3-phenylpropan-2-yl)carbamodithioic acid?
The InChIKey is RQBCWBXEVVDFHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO2S2/c1-2-15-11(14)10(13-12(16)17)8-9-6-4-3-5-7-9/h3-7,10H,2,8H2,1H3,(H2,13,16,17).
What are the key properties of (1-ethoxy-1-oxo-3-phenylpropan-2-yl)carbamodithioic acid?
(1-ethoxy-1-oxo-3-phenylpropan-2-yl)carbamodithioic acid has a molecular weight of 269.39 g/mol, XLogP of 1.97, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethoxy-1-oxo-3-phenylpropan-2-yl)carbamodithioic acid is sourced from PubChem (CID 11780574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).