[(Z)-1-(7-hydroxy-2-oxochromen-3-yl)ethylideneamino]thiourea

C12H11N3O3S — CID 135656247

IUPAC[(Z)-1-(7-hydroxy-2-oxochromen-3-yl)ethylideneamino]thiourea
SMILESC/C(=N/NC(N)=S)c1cc2ccc(O)cc2oc1=O
InChIInChI=1S/C12H11N3O3S/c1-6(14-15-12(13)19)9-4-7-2-3-8(16)5-10(7)18-11(9)17/h2-5,16H,1H3,(H3,13,15,19)/b14-6-
InChIKeyJGGMVWOFVXGNGI-NSIKDUERSA-N
MW277.31 g/mol
LogP1.06
Rot. Bonds2

About [(Z)-1-(7-hydroxy-2-oxochromen-3-yl)ethylideneamino]thiourea

[(Z)-1-(7-hydroxy-2-oxochromen-3-yl)ethylideneamino]thiourea (PubChem CID 135656247) has the molecular formula C12H11N3O3S and a molecular weight of 277.31 g/mol. Its IUPAC name is [(Z)-1-(7-hydroxy-2-oxochromen-3-yl)ethylideneamino]thiourea.

Molecular Properties

Compound Name[(Z)-1-(7-hydroxy-2-oxochromen-3-yl)ethylideneamino]thiourea
PubChem CID135656247
Molecular FormulaC12H11N3O3S
Molecular Weight277.31 g/mol
Exact Mass277.05
IUPAC Name[(Z)-1-(7-hydroxy-2-oxochromen-3-yl)ethylideneamino]thiourea
SMILESC/C(=N/NC(N)=S)c1cc2ccc(O)cc2oc1=O
InChIInChI=1S/C12H11N3O3S/c1-6(14-15-12(13)19)9-4-7-2-3-8(16)5-10(7)18-11(9)17/h2-5,16H,1H3,(H3,13,15,19)/b14-6-
InChIKeyJGGMVWOFVXGNGI-NSIKDUERSA-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': '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 [(Z)-1-(7-hydroxy-2-oxochromen-3-yl)ethylideneamino]thiourea?
The IUPAC name of [(Z)-1-(7-hydroxy-2-oxochromen-3-yl)ethylideneamino]thiourea (CID 135656247) is [(Z)-1-(7-hydroxy-2-oxochromen-3-yl)ethylideneamino]thiourea.
What is the SMILES notation for [(Z)-1-(7-hydroxy-2-oxochromen-3-yl)ethylideneamino]thiourea?
The canonical SMILES for [(Z)-1-(7-hydroxy-2-oxochromen-3-yl)ethylideneamino]thiourea is C/C(=N/NC(N)=S)c1cc2ccc(O)cc2oc1=O.
What is the InChIKey of [(Z)-1-(7-hydroxy-2-oxochromen-3-yl)ethylideneamino]thiourea?
The InChIKey is JGGMVWOFVXGNGI-NSIKDUERSA-N. The full InChI is InChI=1S/C12H11N3O3S/c1-6(14-15-12(13)19)9-4-7-2-3-8(16)5-10(7)18-11(9)17/h2-5,16H,1H3,(H3,13,15,19)/b14-6-.
What are the key properties of [(Z)-1-(7-hydroxy-2-oxochromen-3-yl)ethylideneamino]thiourea?
[(Z)-1-(7-hydroxy-2-oxochromen-3-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 [(Z)-1-(7-hydroxy-2-oxochromen-3-yl)ethylideneamino]thiourea is sourced from PubChem (CID 135656247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).