1-ethyl-3-(4-hydroxy-7-methyl-5-oxofuro[3,2-g]chromen-9-yl)thiourea

C15H14N2O4S — CID 10403582

IUPAC1-ethyl-3-(4-hydroxy-7-methyl-5-oxofuro[3,2-g]chromen-9-yl)thiourea
SMILESCCNC(=S)Nc1c2occc2c(O)c2c(=O)cc(C)oc12
InChIInChI=1S/C15H14N2O4S/c1-3-16-15(22)17-11-13-8(4-5-20-13)12(19)10-9(18)6-7(2)21-14(10)11/h4-6,19H,3H2,1-2H3,(H2,16,17,22)
InChIKeyLARYJGDQPFWMKS-UHFFFAOYSA-N
MW318.35 g/mol
LogP2.86
Rot. Bonds2

About 1-ethyl-3-(4-hydroxy-7-methyl-5-oxofuro[3,2-g]chromen-9-yl)thiourea

1-ethyl-3-(4-hydroxy-7-methyl-5-oxofuro[3,2-g]chromen-9-yl)thiourea (PubChem CID 10403582) has the molecular formula C15H14N2O4S and a molecular weight of 318.35 g/mol. Its IUPAC name is 1-ethyl-3-(4-hydroxy-7-methyl-5-oxofuro[3,2-g]chromen-9-yl)thiourea.

Molecular Properties

Compound Name1-ethyl-3-(4-hydroxy-7-methyl-5-oxofuro[3,2-g]chromen-9-yl)thiourea
PubChem CID10403582
Molecular FormulaC15H14N2O4S
Molecular Weight318.35 g/mol
Exact Mass318.07
IUPAC Name1-ethyl-3-(4-hydroxy-7-methyl-5-oxofuro[3,2-g]chromen-9-yl)thiourea
SMILESCCNC(=S)Nc1c2occc2c(O)c2c(=O)cc(C)oc12
InChIInChI=1S/C15H14N2O4S/c1-3-16-15(22)17-11-13-8(4-5-20-13)12(19)10-9(18)6-7(2)21-14(10)11/h4-6,19H,3H2,1-2H3,(H2,16,17,22)
InChIKeyLARYJGDQPFWMKS-UHFFFAOYSA-N
XLogP2.86
TPSA87.64 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.35
LogP ≤ 52.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(4-hydroxy-7-methyl-5-oxofuro[3,2-g]chromen-9-yl)thiourea?
The IUPAC name of 1-ethyl-3-(4-hydroxy-7-methyl-5-oxofuro[3,2-g]chromen-9-yl)thiourea (CID 10403582) is 1-ethyl-3-(4-hydroxy-7-methyl-5-oxofuro[3,2-g]chromen-9-yl)thiourea.
What is the SMILES notation for 1-ethyl-3-(4-hydroxy-7-methyl-5-oxofuro[3,2-g]chromen-9-yl)thiourea?
The canonical SMILES for 1-ethyl-3-(4-hydroxy-7-methyl-5-oxofuro[3,2-g]chromen-9-yl)thiourea is CCNC(=S)Nc1c2occc2c(O)c2c(=O)cc(C)oc12.
What is the InChIKey of 1-ethyl-3-(4-hydroxy-7-methyl-5-oxofuro[3,2-g]chromen-9-yl)thiourea?
The InChIKey is LARYJGDQPFWMKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O4S/c1-3-16-15(22)17-11-13-8(4-5-20-13)12(19)10-9(18)6-7(2)21-14(10)11/h4-6,19H,3H2,1-2H3,(H2,16,17,22).
What are the key properties of 1-ethyl-3-(4-hydroxy-7-methyl-5-oxofuro[3,2-g]chromen-9-yl)thiourea?
1-ethyl-3-(4-hydroxy-7-methyl-5-oxofuro[3,2-g]chromen-9-yl)thiourea has a molecular weight of 318.35 g/mol, XLogP of 2.86, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(4-hydroxy-7-methyl-5-oxofuro[3,2-g]chromen-9-yl)thiourea is sourced from PubChem (CID 10403582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).