[(E)-(6,8-dibromo-7-hydroxy-4-oxochromen-3-yl)methylideneamino]thiourea

C11H7Br2N3O3S — CID 139226565

IUPAC[(E)-(6,8-dibromo-7-hydroxy-4-oxochromen-3-yl)methylideneamino]thiourea
SMILESNC(=S)N/N=C/c1coc2c(Br)c(O)c(Br)cc2c1=O
InChIInChI=1S/C11H7Br2N3O3S/c12-6-1-5-8(17)4(2-15-16-11(14)20)3-19-10(5)7(13)9(6)18/h1-3,18H,(H3,14,16,20)/b15-2+
InChIKeyMQNOXBRUOJVPIE-RSSMCMFDSA-N
MW421.07 g/mol
LogP2.19
Rot. Bonds2

About [(E)-(6,8-dibromo-7-hydroxy-4-oxochromen-3-yl)methylideneamino]thiourea

[(E)-(6,8-dibromo-7-hydroxy-4-oxochromen-3-yl)methylideneamino]thiourea (PubChem CID 139226565) has the molecular formula C11H7Br2N3O3S and a molecular weight of 421.07 g/mol. Its IUPAC name is [(E)-(6,8-dibromo-7-hydroxy-4-oxochromen-3-yl)methylideneamino]thiourea.

Molecular Properties

Compound Name[(E)-(6,8-dibromo-7-hydroxy-4-oxochromen-3-yl)methylideneamino]thiourea
PubChem CID139226565
Molecular FormulaC11H7Br2N3O3S
Molecular Weight421.07 g/mol
Exact Mass418.86
IUPAC Name[(E)-(6,8-dibromo-7-hydroxy-4-oxochromen-3-yl)methylideneamino]thiourea
SMILESNC(=S)N/N=C/c1coc2c(Br)c(O)c(Br)cc2c1=O
InChIInChI=1S/C11H7Br2N3O3S/c12-6-1-5-8(17)4(2-15-16-11(14)20)3-19-10(5)7(13)9(6)18/h1-3,18H,(H3,14,16,20)/b15-2+
InChIKeyMQNOXBRUOJVPIE-RSSMCMFDSA-N
XLogP2.19
TPSA100.85 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.07
LogP ≤ 52.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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)-(6,8-dibromo-7-hydroxy-4-oxochromen-3-yl)methylideneamino]thiourea?
The IUPAC name of [(E)-(6,8-dibromo-7-hydroxy-4-oxochromen-3-yl)methylideneamino]thiourea (CID 139226565) is [(E)-(6,8-dibromo-7-hydroxy-4-oxochromen-3-yl)methylideneamino]thiourea.
What is the SMILES notation for [(E)-(6,8-dibromo-7-hydroxy-4-oxochromen-3-yl)methylideneamino]thiourea?
The canonical SMILES for [(E)-(6,8-dibromo-7-hydroxy-4-oxochromen-3-yl)methylideneamino]thiourea is NC(=S)N/N=C/c1coc2c(Br)c(O)c(Br)cc2c1=O.
What is the InChIKey of [(E)-(6,8-dibromo-7-hydroxy-4-oxochromen-3-yl)methylideneamino]thiourea?
The InChIKey is MQNOXBRUOJVPIE-RSSMCMFDSA-N. The full InChI is InChI=1S/C11H7Br2N3O3S/c12-6-1-5-8(17)4(2-15-16-11(14)20)3-19-10(5)7(13)9(6)18/h1-3,18H,(H3,14,16,20)/b15-2+.
What are the key properties of [(E)-(6,8-dibromo-7-hydroxy-4-oxochromen-3-yl)methylideneamino]thiourea?
[(E)-(6,8-dibromo-7-hydroxy-4-oxochromen-3-yl)methylideneamino]thiourea has a molecular weight of 421.07 g/mol, XLogP of 2.19, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-(6,8-dibromo-7-hydroxy-4-oxochromen-3-yl)methylideneamino]thiourea is sourced from PubChem (CID 139226565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).