[(E)-(6-methyl-4-oxochromen-3-yl)methylideneamino]thiourea

C12H11N3O2S — CID 6861459

IUPAC[(E)-(6-methyl-4-oxochromen-3-yl)methylideneamino]thiourea
SMILESCc1ccc2occ(/C=N/NC(N)=S)c(=O)c2c1
InChIInChI=1S/C12H11N3O2S/c1-7-2-3-10-9(4-7)11(16)8(6-17-10)5-14-15-12(13)18/h2-6H,1H3,(H3,13,15,18)/b14-5+
InChIKeyULHQJOZPHSOQHJ-LHHJGKSTSA-N
MW261.31 g/mol
LogP1.27
Rot. Bonds2

About [(E)-(6-methyl-4-oxochromen-3-yl)methylideneamino]thiourea

[(E)-(6-methyl-4-oxochromen-3-yl)methylideneamino]thiourea (PubChem CID 6861459) has the molecular formula C12H11N3O2S and a molecular weight of 261.31 g/mol. Its IUPAC name is [(E)-(6-methyl-4-oxochromen-3-yl)methylideneamino]thiourea.

Molecular Properties

Compound Name[(E)-(6-methyl-4-oxochromen-3-yl)methylideneamino]thiourea
PubChem CID6861459
Molecular FormulaC12H11N3O2S
Molecular Weight261.31 g/mol
Exact Mass261.06
IUPAC Name[(E)-(6-methyl-4-oxochromen-3-yl)methylideneamino]thiourea
SMILESCc1ccc2occ(/C=N/NC(N)=S)c(=O)c2c1
InChIInChI=1S/C12H11N3O2S/c1-7-2-3-10-9(4-7)11(16)8(6-17-10)5-14-15-12(13)18/h2-6H,1H3,(H3,13,15,18)/b14-5+
InChIKeyULHQJOZPHSOQHJ-LHHJGKSTSA-N
XLogP1.27
TPSA80.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.31
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(E)-(6-methyl-4-oxochromen-3-yl)methylideneamino]thiourea?
The IUPAC name of [(E)-(6-methyl-4-oxochromen-3-yl)methylideneamino]thiourea (CID 6861459) is [(E)-(6-methyl-4-oxochromen-3-yl)methylideneamino]thiourea.
What is the SMILES notation for [(E)-(6-methyl-4-oxochromen-3-yl)methylideneamino]thiourea?
The canonical SMILES for [(E)-(6-methyl-4-oxochromen-3-yl)methylideneamino]thiourea is Cc1ccc2occ(/C=N/NC(N)=S)c(=O)c2c1.
What is the InChIKey of [(E)-(6-methyl-4-oxochromen-3-yl)methylideneamino]thiourea?
The InChIKey is ULHQJOZPHSOQHJ-LHHJGKSTSA-N. The full InChI is InChI=1S/C12H11N3O2S/c1-7-2-3-10-9(4-7)11(16)8(6-17-10)5-14-15-12(13)18/h2-6H,1H3,(H3,13,15,18)/b14-5+.
What are the key properties of [(E)-(6-methyl-4-oxochromen-3-yl)methylideneamino]thiourea?
[(E)-(6-methyl-4-oxochromen-3-yl)methylideneamino]thiourea has a molecular weight of 261.31 g/mol, XLogP of 1.27, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-(6-methyl-4-oxochromen-3-yl)methylideneamino]thiourea is sourced from PubChem (CID 6861459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).