[(E)-(4-oxobenzo[h]chromen-3-yl)methylideneamino]thiourea

C15H11N3O2S — CID 6878704

IUPAC[(E)-(4-oxobenzo[h]chromen-3-yl)methylideneamino]thiourea
SMILESNC(=S)N/N=C/c1coc2c(ccc3ccccc32)c1=O
InChIInChI=1S/C15H11N3O2S/c16-15(21)18-17-7-10-8-20-14-11-4-2-1-3-9(11)5-6-12(14)13(10)19/h1-8H,(H3,16,18,21)/b17-7+
InChIKeyNFWPXEKNBCSDFN-REZTVBANSA-N
MW297.34 g/mol
LogP2.11
Rot. Bonds2

About [(E)-(4-oxobenzo[h]chromen-3-yl)methylideneamino]thiourea

[(E)-(4-oxobenzo[h]chromen-3-yl)methylideneamino]thiourea (PubChem CID 6878704) has the molecular formula C15H11N3O2S and a molecular weight of 297.34 g/mol. Its IUPAC name is [(E)-(4-oxobenzo[h]chromen-3-yl)methylideneamino]thiourea.

Molecular Properties

Compound Name[(E)-(4-oxobenzo[h]chromen-3-yl)methylideneamino]thiourea
PubChem CID6878704
Molecular FormulaC15H11N3O2S
Molecular Weight297.34 g/mol
Exact Mass297.06
IUPAC Name[(E)-(4-oxobenzo[h]chromen-3-yl)methylideneamino]thiourea
SMILESNC(=S)N/N=C/c1coc2c(ccc3ccccc32)c1=O
InChIInChI=1S/C15H11N3O2S/c16-15(21)18-17-7-10-8-20-14-11-4-2-1-3-9(11)5-6-12(14)13(10)19/h1-8H,(H3,16,18,21)/b17-7+
InChIKeyNFWPXEKNBCSDFN-REZTVBANSA-N
XLogP2.11
TPSA80.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.34
LogP ≤ 52.11
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': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(E)-(4-oxobenzo[h]chromen-3-yl)methylideneamino]thiourea?
The IUPAC name of [(E)-(4-oxobenzo[h]chromen-3-yl)methylideneamino]thiourea (CID 6878704) is [(E)-(4-oxobenzo[h]chromen-3-yl)methylideneamino]thiourea.
What is the SMILES notation for [(E)-(4-oxobenzo[h]chromen-3-yl)methylideneamino]thiourea?
The canonical SMILES for [(E)-(4-oxobenzo[h]chromen-3-yl)methylideneamino]thiourea is NC(=S)N/N=C/c1coc2c(ccc3ccccc32)c1=O.
What is the InChIKey of [(E)-(4-oxobenzo[h]chromen-3-yl)methylideneamino]thiourea?
The InChIKey is NFWPXEKNBCSDFN-REZTVBANSA-N. The full InChI is InChI=1S/C15H11N3O2S/c16-15(21)18-17-7-10-8-20-14-11-4-2-1-3-9(11)5-6-12(14)13(10)19/h1-8H,(H3,16,18,21)/b17-7+.
What are the key properties of [(E)-(4-oxobenzo[h]chromen-3-yl)methylideneamino]thiourea?
[(E)-(4-oxobenzo[h]chromen-3-yl)methylideneamino]thiourea has a molecular weight of 297.34 g/mol, XLogP of 2.11, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-(4-oxobenzo[h]chromen-3-yl)methylideneamino]thiourea is sourced from PubChem (CID 6878704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).