[(E)-1-(7-hydroxy-2-oxochromen-8-yl)ethylideneamino]thiourea

C12H11N3O3S — CID 135879374

IUPAC[(E)-1-(7-hydroxy-2-oxochromen-8-yl)ethylideneamino]thiourea
SMILESC/C(=N\NC(N)=S)c1c(O)ccc2ccc(=O)oc12
InChIInChI=1S/C12H11N3O3S/c1-6(14-15-12(13)19)10-8(16)4-2-7-3-5-9(17)18-11(7)10/h2-5,16H,1H3,(H3,13,15,19)/b14-6+
InChIKeyBKOGPYGCVVUVLM-MKMNVTDBSA-N
MW277.31 g/mol
LogP1.06
Rot. Bonds2

About [(E)-1-(7-hydroxy-2-oxochromen-8-yl)ethylideneamino]thiourea

[(E)-1-(7-hydroxy-2-oxochromen-8-yl)ethylideneamino]thiourea (PubChem CID 135879374) has the molecular formula C12H11N3O3S and a molecular weight of 277.31 g/mol. Its IUPAC name is [(E)-1-(7-hydroxy-2-oxochromen-8-yl)ethylideneamino]thiourea.

Molecular Properties

Compound Name[(E)-1-(7-hydroxy-2-oxochromen-8-yl)ethylideneamino]thiourea
PubChem CID135879374
Molecular FormulaC12H11N3O3S
Molecular Weight277.31 g/mol
Exact Mass277.05
IUPAC Name[(E)-1-(7-hydroxy-2-oxochromen-8-yl)ethylideneamino]thiourea
SMILESC/C(=N\NC(N)=S)c1c(O)ccc2ccc(=O)oc12
InChIInChI=1S/C12H11N3O3S/c1-6(14-15-12(13)19)10-8(16)4-2-7-3-5-9(17)18-11(7)10/h2-5,16H,1H3,(H3,13,15,19)/b14-6+
InChIKeyBKOGPYGCVVUVLM-MKMNVTDBSA-N
XLogP1.06
TPSA100.85 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.31
LogP ≤ 51.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'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)-1-(7-hydroxy-2-oxochromen-8-yl)ethylideneamino]thiourea?
The IUPAC name of [(E)-1-(7-hydroxy-2-oxochromen-8-yl)ethylideneamino]thiourea (CID 135879374) is [(E)-1-(7-hydroxy-2-oxochromen-8-yl)ethylideneamino]thiourea.
What is the SMILES notation for [(E)-1-(7-hydroxy-2-oxochromen-8-yl)ethylideneamino]thiourea?
The canonical SMILES for [(E)-1-(7-hydroxy-2-oxochromen-8-yl)ethylideneamino]thiourea is C/C(=N\NC(N)=S)c1c(O)ccc2ccc(=O)oc12.
What is the InChIKey of [(E)-1-(7-hydroxy-2-oxochromen-8-yl)ethylideneamino]thiourea?
The InChIKey is BKOGPYGCVVUVLM-MKMNVTDBSA-N. The full InChI is InChI=1S/C12H11N3O3S/c1-6(14-15-12(13)19)10-8(16)4-2-7-3-5-9(17)18-11(7)10/h2-5,16H,1H3,(H3,13,15,19)/b14-6+.
What are the key properties of [(E)-1-(7-hydroxy-2-oxochromen-8-yl)ethylideneamino]thiourea?
[(E)-1-(7-hydroxy-2-oxochromen-8-yl)ethylideneamino]thiourea has a molecular weight of 277.31 g/mol, XLogP of 1.06, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-1-(7-hydroxy-2-oxochromen-8-yl)ethylideneamino]thiourea is sourced from PubChem (CID 135879374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).