(3-oxobenzo[f]chromen-1-yl)methyl N'-ethylcarbamimidothioate

C17H16N2O2S — CID 8774930

IUPAC(3-oxobenzo[f]chromen-1-yl)methyl N'-ethylcarbamimidothioate
SMILESCC/N=C(\N)SCc1cc(=O)oc2ccc3ccccc3c12
InChIInChI=1S/C17H16N2O2S/c1-2-19-17(18)22-10-12-9-15(20)21-14-8-7-11-5-3-4-6-13(11)16(12)14/h3-9H,2,10H2,1H3,(H2,18,19)
InChIKeyMQOZDWHQGPWLCK-UHFFFAOYSA-N
MW312.39 g/mol
LogP3.51
Rot. Bonds3

About (3-oxobenzo[f]chromen-1-yl)methyl N'-ethylcarbamimidothioate

(3-oxobenzo[f]chromen-1-yl)methyl N'-ethylcarbamimidothioate (PubChem CID 8774930) has the molecular formula C17H16N2O2S and a molecular weight of 312.39 g/mol. Its IUPAC name is (3-oxobenzo[f]chromen-1-yl)methyl N'-ethylcarbamimidothioate.

Molecular Properties

Compound Name(3-oxobenzo[f]chromen-1-yl)methyl N'-ethylcarbamimidothioate
PubChem CID8774930
Molecular FormulaC17H16N2O2S
Molecular Weight312.39 g/mol
Exact Mass312.09
IUPAC Name(3-oxobenzo[f]chromen-1-yl)methyl N'-ethylcarbamimidothioate
SMILESCC/N=C(\N)SCc1cc(=O)oc2ccc3ccccc3c12
InChIInChI=1S/C17H16N2O2S/c1-2-19-17(18)22-10-12-9-15(20)21-14-8-7-11-5-3-4-6-13(11)16(12)14/h3-9H,2,10H2,1H3,(H2,18,19)
InChIKeyMQOZDWHQGPWLCK-UHFFFAOYSA-N
XLogP3.51
TPSA68.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 53.51
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'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3-oxobenzo[f]chromen-1-yl)methyl N'-ethylcarbamimidothioate?
The IUPAC name of (3-oxobenzo[f]chromen-1-yl)methyl N'-ethylcarbamimidothioate (CID 8774930) is (3-oxobenzo[f]chromen-1-yl)methyl N'-ethylcarbamimidothioate.
What is the SMILES notation for (3-oxobenzo[f]chromen-1-yl)methyl N'-ethylcarbamimidothioate?
The canonical SMILES for (3-oxobenzo[f]chromen-1-yl)methyl N'-ethylcarbamimidothioate is CC/N=C(\N)SCc1cc(=O)oc2ccc3ccccc3c12.
What is the InChIKey of (3-oxobenzo[f]chromen-1-yl)methyl N'-ethylcarbamimidothioate?
The InChIKey is MQOZDWHQGPWLCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O2S/c1-2-19-17(18)22-10-12-9-15(20)21-14-8-7-11-5-3-4-6-13(11)16(12)14/h3-9H,2,10H2,1H3,(H2,18,19).
What are the key properties of (3-oxobenzo[f]chromen-1-yl)methyl N'-ethylcarbamimidothioate?
(3-oxobenzo[f]chromen-1-yl)methyl N'-ethylcarbamimidothioate has a molecular weight of 312.39 g/mol, XLogP of 3.51, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-oxobenzo[f]chromen-1-yl)methyl N'-ethylcarbamimidothioate is sourced from PubChem (CID 8774930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).