(7-ethyl-2-oxochromen-4-yl)methyl N'-(3-methoxyphenyl)carbamimidothioate

C20H20N2O3S — CID 8776428

IUPAC(7-ethyl-2-oxochromen-4-yl)methyl N'-(3-methoxyphenyl)carbamimidothioate
SMILESCCc1ccc2c(CS/C(N)=N/c3cccc(OC)c3)cc(=O)oc2c1
InChIInChI=1S/C20H20N2O3S/c1-3-13-7-8-17-14(10-19(23)25-18(17)9-13)12-26-20(21)22-15-5-4-6-16(11-15)24-2/h4-11H,3,12H2,1-2H3,(H2,21,22)
InChIKeyNWLNWPMEWUVGGD-UHFFFAOYSA-N
MW368.46 g/mol
LogP4.24
Rot. Bonds5

About (7-ethyl-2-oxochromen-4-yl)methyl N'-(3-methoxyphenyl)carbamimidothioate

(7-ethyl-2-oxochromen-4-yl)methyl N'-(3-methoxyphenyl)carbamimidothioate (PubChem CID 8776428) has the molecular formula C20H20N2O3S and a molecular weight of 368.46 g/mol. Its IUPAC name is (7-ethyl-2-oxochromen-4-yl)methyl N'-(3-methoxyphenyl)carbamimidothioate.

Molecular Properties

Compound Name(7-ethyl-2-oxochromen-4-yl)methyl N'-(3-methoxyphenyl)carbamimidothioate
PubChem CID8776428
Molecular FormulaC20H20N2O3S
Molecular Weight368.46 g/mol
Exact Mass368.12
IUPAC Name(7-ethyl-2-oxochromen-4-yl)methyl N'-(3-methoxyphenyl)carbamimidothioate
SMILESCCc1ccc2c(CS/C(N)=N/c3cccc(OC)c3)cc(=O)oc2c1
InChIInChI=1S/C20H20N2O3S/c1-3-13-7-8-17-14(10-19(23)25-18(17)9-13)12-26-20(21)22-15-5-4-6-16(11-15)24-2/h4-11H,3,12H2,1-2H3,(H2,21,22)
InChIKeyNWLNWPMEWUVGGD-UHFFFAOYSA-N
XLogP4.24
TPSA77.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.46
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-ethyl-2-oxochromen-4-yl)methyl N'-(3-methoxyphenyl)carbamimidothioate?
The IUPAC name of (7-ethyl-2-oxochromen-4-yl)methyl N'-(3-methoxyphenyl)carbamimidothioate (CID 8776428) is (7-ethyl-2-oxochromen-4-yl)methyl N'-(3-methoxyphenyl)carbamimidothioate.
What is the SMILES notation for (7-ethyl-2-oxochromen-4-yl)methyl N'-(3-methoxyphenyl)carbamimidothioate?
The canonical SMILES for (7-ethyl-2-oxochromen-4-yl)methyl N'-(3-methoxyphenyl)carbamimidothioate is CCc1ccc2c(CS/C(N)=N/c3cccc(OC)c3)cc(=O)oc2c1.
What is the InChIKey of (7-ethyl-2-oxochromen-4-yl)methyl N'-(3-methoxyphenyl)carbamimidothioate?
The InChIKey is NWLNWPMEWUVGGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O3S/c1-3-13-7-8-17-14(10-19(23)25-18(17)9-13)12-26-20(21)22-15-5-4-6-16(11-15)24-2/h4-11H,3,12H2,1-2H3,(H2,21,22).
What are the key properties of (7-ethyl-2-oxochromen-4-yl)methyl N'-(3-methoxyphenyl)carbamimidothioate?
(7-ethyl-2-oxochromen-4-yl)methyl N'-(3-methoxyphenyl)carbamimidothioate has a molecular weight of 368.46 g/mol, XLogP of 4.24, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7-ethyl-2-oxochromen-4-yl)methyl N'-(3-methoxyphenyl)carbamimidothioate is sourced from PubChem (CID 8776428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).