O-(2-ethyl-4-oxochromen-7-yl) N,N-dimethylcarbamothioate

C14H15NO3S — CID 15171708

IUPACO-(2-ethyl-4-oxochromen-7-yl) N,N-dimethylcarbamothioate
SMILESCCc1cc(=O)c2ccc(OC(=S)N(C)C)cc2o1
InChIInChI=1S/C14H15NO3S/c1-4-9-7-12(16)11-6-5-10(8-13(11)17-9)18-14(19)15(2)3/h5-8H,4H2,1-3H3
InChIKeyMTCORXGZAPAFSD-UHFFFAOYSA-N
MW277.35 g/mol
LogP2.58
Rot. Bonds2

About O-(2-ethyl-4-oxochromen-7-yl) N,N-dimethylcarbamothioate

O-(2-ethyl-4-oxochromen-7-yl) N,N-dimethylcarbamothioate (PubChem CID 15171708) has the molecular formula C14H15NO3S and a molecular weight of 277.35 g/mol. Its IUPAC name is O-(2-ethyl-4-oxochromen-7-yl) N,N-dimethylcarbamothioate.

Molecular Properties

Compound NameO-(2-ethyl-4-oxochromen-7-yl) N,N-dimethylcarbamothioate
PubChem CID15171708
Molecular FormulaC14H15NO3S
Molecular Weight277.35 g/mol
Exact Mass277.08
IUPAC NameO-(2-ethyl-4-oxochromen-7-yl) N,N-dimethylcarbamothioate
SMILESCCc1cc(=O)c2ccc(OC(=S)N(C)C)cc2o1
InChIInChI=1S/C14H15NO3S/c1-4-9-7-12(16)11-6-5-10(8-13(11)17-9)18-14(19)15(2)3/h5-8H,4H2,1-3H3
InChIKeyMTCORXGZAPAFSD-UHFFFAOYSA-N
XLogP2.58
TPSA42.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.35
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-ethyl-7-methoxychromen-4-one
CID 10013150
O-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)] N,N-dimethylcarbamothioate
CID 15714359
2-(aminomethyl)-7-ethoxychromen-4-one;hydrochloride
CID 82020833
(4-oxo-2-propylchromen-7-yl) sulfamate
CID 11087274
7-hydroxy-2-[(4-methoxyphenyl)methyl]chromen-4-one
CID 10708015
2-(3-chloropropyl)-7-methoxychromen-4-one
CID 134910908
7-[2-(dimethylamino)ethoxy]-2-methylchromen-4-one
CID 110174145
(4-oxo-2-phenylchromen-7-yl) acetate
CID 12553720
7-(2-methylbut-3-yn-2-yloxy)-2-propylchromen-4-one
CID 11300207
2-(aminomethyl)-7-[(4-methoxyphenyl)methoxy]chromen-4-one;ethane
CID 145235878
2-ethyl-8,9-dihydro-7H-pyrano[2,3-g]chromen-4-one
CID 134987054
(2R)-2-(4-ethyl-2-oxochromen-7-yl)oxy-N,N,3-trimethylbutanamide
CID 124883071

Frequently Asked Questions

What is the IUPAC name of O-(2-ethyl-4-oxochromen-7-yl) N,N-dimethylcarbamothioate?
The IUPAC name of O-(2-ethyl-4-oxochromen-7-yl) N,N-dimethylcarbamothioate (CID 15171708) is O-(2-ethyl-4-oxochromen-7-yl) N,N-dimethylcarbamothioate.
What is the SMILES notation for O-(2-ethyl-4-oxochromen-7-yl) N,N-dimethylcarbamothioate?
The canonical SMILES for O-(2-ethyl-4-oxochromen-7-yl) N,N-dimethylcarbamothioate is CCc1cc(=O)c2ccc(OC(=S)N(C)C)cc2o1.
What is the InChIKey of O-(2-ethyl-4-oxochromen-7-yl) N,N-dimethylcarbamothioate?
The InChIKey is MTCORXGZAPAFSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO3S/c1-4-9-7-12(16)11-6-5-10(8-13(11)17-9)18-14(19)15(2)3/h5-8H,4H2,1-3H3.
What are the key properties of O-(2-ethyl-4-oxochromen-7-yl) N,N-dimethylcarbamothioate?
O-(2-ethyl-4-oxochromen-7-yl) N,N-dimethylcarbamothioate has a molecular weight of 277.35 g/mol, XLogP of 2.58, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for O-(2-ethyl-4-oxochromen-7-yl) N,N-dimethylcarbamothioate is sourced from PubChem (CID 15171708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).