methyl 2-oxochromene-3-carboximidothioate

C11H9NO2S — CID 86174846

IUPACmethyl 2-oxochromene-3-carboximidothioate
SMILES[H]/N=C(\SC)c1cc2ccccc2oc1=O
InChIInChI=1S/C11H9NO2S/c1-15-10(12)8-6-7-4-2-3-5-9(7)14-11(8)13/h2-6,12H,1H3/b12-10-
InChIKeyNLZLLMRPVPYYQX-BENRWUELSA-N
MW219.27 g/mol
LogP2.48
Rot. Bonds1

About methyl 2-oxochromene-3-carboximidothioate

methyl 2-oxochromene-3-carboximidothioate (PubChem CID 86174846) has the molecular formula C11H9NO2S and a molecular weight of 219.27 g/mol. Its IUPAC name is methyl 2-oxochromene-3-carboximidothioate.

Molecular Properties

Compound Namemethyl 2-oxochromene-3-carboximidothioate
PubChem CID86174846
Molecular FormulaC11H9NO2S
Molecular Weight219.27 g/mol
Exact Mass219.04
IUPAC Namemethyl 2-oxochromene-3-carboximidothioate
SMILES[H]/N=C(\SC)c1cc2ccccc2oc1=O
InChIInChI=1S/C11H9NO2S/c1-15-10(12)8-6-7-4-2-3-5-9(7)14-11(8)13/h2-6,12H,1H3/b12-10-
InChIKeyNLZLLMRPVPYYQX-BENRWUELSA-N
XLogP2.48
TPSA54.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.27
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-oxochromene-3-carboxylic acid
CID 161011590
methyl N-(2-oxochromene-3-carbonyl)carbamate
CID 901757
N-tert-butyl-2-oxochromene-3-carboxamide
CID 2798381
N-(3-methylsulfanylphenyl)-2-oxochromene-3-carboxamide
CID 2093172
3-[C-methyl-N-[2-[1-(2-oxochromen-3-yl)ethylideneamino]ethyl]carbonimidoyl]chromen-2-one
CID 50741694
2-[1-(2-oxochromen-3-yl)ethylidene]propanedinitrile
CID 4737661
N-carbamoyl-2-oxochromene-3-carboxamide
CID 849924
2-oxo-N-(4-propan-2-ylphenyl)chromene-3-carboxamide
CID 724176
2-oxo-N-pent-3-ynylchromene-3-carboxamide
CID 115977302
N-(2,2-dimethylpropyl)-2-oxochromene-3-carboxamide
CID 110473782
acetamido-[amino-(2-oxochromen-3-yl)methylidene]azanium
CID 4583813
S-butyl 2-oxochromene-3-carbothioate
CID 90645396

Frequently Asked Questions

What is the IUPAC name of methyl 2-oxochromene-3-carboximidothioate?
The IUPAC name of methyl 2-oxochromene-3-carboximidothioate (CID 86174846) is methyl 2-oxochromene-3-carboximidothioate.
What is the SMILES notation for methyl 2-oxochromene-3-carboximidothioate?
The canonical SMILES for methyl 2-oxochromene-3-carboximidothioate is [H]/N=C(\SC)c1cc2ccccc2oc1=O.
What is the InChIKey of methyl 2-oxochromene-3-carboximidothioate?
The InChIKey is NLZLLMRPVPYYQX-BENRWUELSA-N. The full InChI is InChI=1S/C11H9NO2S/c1-15-10(12)8-6-7-4-2-3-5-9(7)14-11(8)13/h2-6,12H,1H3/b12-10-.
What are the key properties of methyl 2-oxochromene-3-carboximidothioate?
methyl 2-oxochromene-3-carboximidothioate has a molecular weight of 219.27 g/mol, XLogP of 2.48, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-oxochromene-3-carboximidothioate is sourced from PubChem (CID 86174846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).