(1-methoxy-1-oxo-3-phenylpropan-2-yl)carbamothioic S-acid

C11H13NO3S — CID 89345339

IUPAC(1-methoxy-1-oxo-3-phenylpropan-2-yl)carbamothioic S-acid
SMILESCOC(=O)C(Cc1ccccc1)NC(=O)S
InChIInChI=1S/C11H13NO3S/c1-15-10(13)9(12-11(14)16)7-8-5-3-2-4-6-8/h2-6,9H,7H2,1H3,(H2,12,14,16)
InChIKeyKVTWKPIDTRCFQT-UHFFFAOYSA-N
MW239.30 g/mol
LogP1.41
Rot. Bonds4

About (1-methoxy-1-oxo-3-phenylpropan-2-yl)carbamothioic S-acid

(1-methoxy-1-oxo-3-phenylpropan-2-yl)carbamothioic S-acid (PubChem CID 89345339) has the molecular formula C11H13NO3S and a molecular weight of 239.30 g/mol. Its IUPAC name is (1-methoxy-1-oxo-3-phenylpropan-2-yl)carbamothioic S-acid.

Molecular Properties

Compound Name(1-methoxy-1-oxo-3-phenylpropan-2-yl)carbamothioic S-acid
PubChem CID89345339
Molecular FormulaC11H13NO3S
Molecular Weight239.30 g/mol
Exact Mass239.06
IUPAC Name(1-methoxy-1-oxo-3-phenylpropan-2-yl)carbamothioic S-acid
SMILESCOC(=O)C(Cc1ccccc1)NC(=O)S
InChIInChI=1S/C11H13NO3S/c1-15-10(13)9(12-11(14)16)7-8-5-3-2-4-6-8/h2-6,9H,7H2,1H3,(H2,12,14,16)
InChIKeyKVTWKPIDTRCFQT-UHFFFAOYSA-N
XLogP1.41
TPSA55.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.30
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethane;methyl 2-acetamido-3-phenylpropanoate;N-methylmethanamine
CID 91439308
methyl (2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 10663892
methyl (2S)-2-[[5-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]carbamoyl]thiophene-2-carbonyl]amino]-3-phenylpropanoate
CID 139079472
methyl (2S)-2-[(2,2-diphenylacetyl)amino]-3-phenylpropanoate
CID 6992952
methyl (2S)-2-[4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]but-2-ynylamino]-3-phenylpropanoate
CID 101373145
methyl (2S)-2-[[(2S)-3-amino-2-hydroxypropanoyl]amino]-3-phenylpropanoate
CID 129012240
methyl (2S)-2-(3-methoxypropanoylamino)-3-phenylpropanoate
CID 146266901
(3R)-3-amino-4-[[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
CID 6992061
methyl (2S)-2-[[(2R)-2-amino-4-phenylbutanoyl]amino]-3-phenylpropanoate
CID 10807081
6-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-6-oxohexanoic acid
CID 163407486
methyl (2S)-2-[[2-(3H-diazirin-3-yl)acetyl]amino]-3-phenylpropanoate
CID 146167000
methyl (2R)-2-(4-hydroxybutanoylamino)-3-phenylpropanoate
CID 170714633

Frequently Asked Questions

What is the IUPAC name of (1-methoxy-1-oxo-3-phenylpropan-2-yl)carbamothioic S-acid?
The IUPAC name of (1-methoxy-1-oxo-3-phenylpropan-2-yl)carbamothioic S-acid (CID 89345339) is (1-methoxy-1-oxo-3-phenylpropan-2-yl)carbamothioic S-acid.
What is the SMILES notation for (1-methoxy-1-oxo-3-phenylpropan-2-yl)carbamothioic S-acid?
The canonical SMILES for (1-methoxy-1-oxo-3-phenylpropan-2-yl)carbamothioic S-acid is COC(=O)C(Cc1ccccc1)NC(=O)S.
What is the InChIKey of (1-methoxy-1-oxo-3-phenylpropan-2-yl)carbamothioic S-acid?
The InChIKey is KVTWKPIDTRCFQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO3S/c1-15-10(13)9(12-11(14)16)7-8-5-3-2-4-6-8/h2-6,9H,7H2,1H3,(H2,12,14,16).
What are the key properties of (1-methoxy-1-oxo-3-phenylpropan-2-yl)carbamothioic S-acid?
(1-methoxy-1-oxo-3-phenylpropan-2-yl)carbamothioic S-acid has a molecular weight of 239.30 g/mol, XLogP of 1.41, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methoxy-1-oxo-3-phenylpropan-2-yl)carbamothioic S-acid is sourced from PubChem (CID 89345339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).