(7,8-dimethyl-2-oxochromen-4-yl)methyl N'-ethylcarbamimidothioate

C15H18N2O2S — CID 8774928

IUPAC(7,8-dimethyl-2-oxochromen-4-yl)methyl N'-ethylcarbamimidothioate
SMILESCC/N=C(\N)SCc1cc(=O)oc2c(C)c(C)ccc12
InChIInChI=1S/C15H18N2O2S/c1-4-17-15(16)20-8-11-7-13(18)19-14-10(3)9(2)5-6-12(11)14/h5-7H,4,8H2,1-3H3,(H2,16,17)
InChIKeyWEHVHPYNAJVJSE-UHFFFAOYSA-N
MW290.39 g/mol
LogP2.98
Rot. Bonds3

About (7,8-dimethyl-2-oxochromen-4-yl)methyl N'-ethylcarbamimidothioate

(7,8-dimethyl-2-oxochromen-4-yl)methyl N'-ethylcarbamimidothioate (PubChem CID 8774928) has the molecular formula C15H18N2O2S and a molecular weight of 290.39 g/mol. Its IUPAC name is (7,8-dimethyl-2-oxochromen-4-yl)methyl N'-ethylcarbamimidothioate.

Molecular Properties

Compound Name(7,8-dimethyl-2-oxochromen-4-yl)methyl N'-ethylcarbamimidothioate
PubChem CID8774928
Molecular FormulaC15H18N2O2S
Molecular Weight290.39 g/mol
Exact Mass290.11
IUPAC Name(7,8-dimethyl-2-oxochromen-4-yl)methyl N'-ethylcarbamimidothioate
SMILESCC/N=C(\N)SCc1cc(=O)oc2c(C)c(C)ccc12
InChIInChI=1S/C15H18N2O2S/c1-4-17-15(16)20-8-11-7-13(18)19-14-10(3)9(2)5-6-12(11)14/h5-7H,4,8H2,1-3H3,(H2,16,17)
InChIKeyWEHVHPYNAJVJSE-UHFFFAOYSA-N
XLogP2.98
TPSA68.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.39
LogP ≤ 52.98
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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Frequently Asked Questions

What is the IUPAC name of (7,8-dimethyl-2-oxochromen-4-yl)methyl N'-ethylcarbamimidothioate?
The IUPAC name of (7,8-dimethyl-2-oxochromen-4-yl)methyl N'-ethylcarbamimidothioate (CID 8774928) is (7,8-dimethyl-2-oxochromen-4-yl)methyl N'-ethylcarbamimidothioate.
What is the SMILES notation for (7,8-dimethyl-2-oxochromen-4-yl)methyl N'-ethylcarbamimidothioate?
The canonical SMILES for (7,8-dimethyl-2-oxochromen-4-yl)methyl N'-ethylcarbamimidothioate is CC/N=C(\N)SCc1cc(=O)oc2c(C)c(C)ccc12.
What is the InChIKey of (7,8-dimethyl-2-oxochromen-4-yl)methyl N'-ethylcarbamimidothioate?
The InChIKey is WEHVHPYNAJVJSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O2S/c1-4-17-15(16)20-8-11-7-13(18)19-14-10(3)9(2)5-6-12(11)14/h5-7H,4,8H2,1-3H3,(H2,16,17).
What are the key properties of (7,8-dimethyl-2-oxochromen-4-yl)methyl N'-ethylcarbamimidothioate?
(7,8-dimethyl-2-oxochromen-4-yl)methyl N'-ethylcarbamimidothioate has a molecular weight of 290.39 g/mol, XLogP of 2.98, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7,8-dimethyl-2-oxochromen-4-yl)methyl N'-ethylcarbamimidothioate is sourced from PubChem (CID 8774928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).