phenyl 2-oxopropanimidothioate

C9H9NOS — CID 91715489

IUPACphenyl 2-oxopropanimidothioate
SMILES[H]/N=C(/Sc1ccccc1)C(C)=O
InChIInChI=1S/C9H9NOS/c1-7(11)9(10)12-8-5-3-2-4-6-8/h2-6,10H,1H3/b10-9+
InChIKeyLYCAAJKPPOHEQP-MDZDMXLPSA-N
MW179.24 g/mol
LogP2.34
Rot. Bonds2

About phenyl 2-oxopropanimidothioate

phenyl 2-oxopropanimidothioate (PubChem CID 91715489) has the molecular formula C9H9NOS and a molecular weight of 179.24 g/mol. Its IUPAC name is phenyl 2-oxopropanimidothioate.

Molecular Properties

Compound Namephenyl 2-oxopropanimidothioate
PubChem CID91715489
Molecular FormulaC9H9NOS
Molecular Weight179.24 g/mol
Exact Mass179.04
IUPAC Namephenyl 2-oxopropanimidothioate
SMILES[H]/N=C(/Sc1ccccc1)C(C)=O
InChIInChI=1S/C9H9NOS/c1-7(11)9(10)12-8-5-3-2-4-6-8/h2-6,10H,1H3/b10-9+
InChIKeyLYCAAJKPPOHEQP-MDZDMXLPSA-N
XLogP2.34
TPSA40.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.24
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

diphenyl 2-(ethoxymethylidene)propanediimidothioate
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phenyl 3-oxo-3-phenylpropanimidothioate
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1-S,4-S-diphenyl (Z)-but-2-enebis(thioate)
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phenyl N-(diethylcarbamoyl)carbamimidothioate
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methyl phenylsulfanylformate
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S-phenyl 2-iodoethanethioate
CID 71368123
CID 173440240
CID 173440240
1-S,4-S-diphenyl benzene-1,4-dicarbothioate
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1,2,2-tris(phenylsulfanyl)ethenylsulfanylbenzene
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1,1-difluoroprop-1-en-2-ylsulfanylbenzene
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Frequently Asked Questions

What is the IUPAC name of phenyl 2-oxopropanimidothioate?
The IUPAC name of phenyl 2-oxopropanimidothioate (CID 91715489) is phenyl 2-oxopropanimidothioate.
What is the SMILES notation for phenyl 2-oxopropanimidothioate?
The canonical SMILES for phenyl 2-oxopropanimidothioate is [H]/N=C(/Sc1ccccc1)C(C)=O.
What is the InChIKey of phenyl 2-oxopropanimidothioate?
The InChIKey is LYCAAJKPPOHEQP-MDZDMXLPSA-N. The full InChI is InChI=1S/C9H9NOS/c1-7(11)9(10)12-8-5-3-2-4-6-8/h2-6,10H,1H3/b10-9+.
What are the key properties of phenyl 2-oxopropanimidothioate?
phenyl 2-oxopropanimidothioate has a molecular weight of 179.24 g/mol, XLogP of 2.34, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 2-oxopropanimidothioate is sourced from PubChem (CID 91715489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).