[(E)-1-(2,5-dihydroxyphenyl)butylideneamino]thiourea

C11H15N3O2S — CID 135504411

IUPAC[(E)-1-(2,5-dihydroxyphenyl)butylideneamino]thiourea
SMILESCCC/C(=N\NC(N)=S)c1cc(O)ccc1O
InChIInChI=1S/C11H15N3O2S/c1-2-3-9(13-14-11(12)17)8-6-7(15)4-5-10(8)16/h4-6,15-16H,2-3H2,1H3,(H3,12,14,17)/b13-9+
InChIKeyDSBRAFLDLFBXCJ-UKTHLTGXSA-N
MW253.33 g/mol
LogP1.44
Rot. Bonds4

About [(E)-1-(2,5-dihydroxyphenyl)butylideneamino]thiourea

[(E)-1-(2,5-dihydroxyphenyl)butylideneamino]thiourea (PubChem CID 135504411) has the molecular formula C11H15N3O2S and a molecular weight of 253.33 g/mol. Its IUPAC name is [(E)-1-(2,5-dihydroxyphenyl)butylideneamino]thiourea.

Molecular Properties

Compound Name[(E)-1-(2,5-dihydroxyphenyl)butylideneamino]thiourea
PubChem CID135504411
Molecular FormulaC11H15N3O2S
Molecular Weight253.33 g/mol
Exact Mass253.09
IUPAC Name[(E)-1-(2,5-dihydroxyphenyl)butylideneamino]thiourea
SMILESCCC/C(=N\NC(N)=S)c1cc(O)ccc1O
InChIInChI=1S/C11H15N3O2S/c1-2-3-9(13-14-11(12)17)8-6-7(15)4-5-10(8)16/h4-6,15-16H,2-3H2,1H3,(H3,12,14,17)/b13-9+
InChIKeyDSBRAFLDLFBXCJ-UKTHLTGXSA-N
XLogP1.44
TPSA90.87 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.33
LogP ≤ 51.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', '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-(2,5-dihydroxyphenyl)butylideneamino]thiourea?
The IUPAC name of [(E)-1-(2,5-dihydroxyphenyl)butylideneamino]thiourea (CID 135504411) is [(E)-1-(2,5-dihydroxyphenyl)butylideneamino]thiourea.
What is the SMILES notation for [(E)-1-(2,5-dihydroxyphenyl)butylideneamino]thiourea?
The canonical SMILES for [(E)-1-(2,5-dihydroxyphenyl)butylideneamino]thiourea is CCC/C(=N\NC(N)=S)c1cc(O)ccc1O.
What is the InChIKey of [(E)-1-(2,5-dihydroxyphenyl)butylideneamino]thiourea?
The InChIKey is DSBRAFLDLFBXCJ-UKTHLTGXSA-N. The full InChI is InChI=1S/C11H15N3O2S/c1-2-3-9(13-14-11(12)17)8-6-7(15)4-5-10(8)16/h4-6,15-16H,2-3H2,1H3,(H3,12,14,17)/b13-9+.
What are the key properties of [(E)-1-(2,5-dihydroxyphenyl)butylideneamino]thiourea?
[(E)-1-(2,5-dihydroxyphenyl)butylideneamino]thiourea has a molecular weight of 253.33 g/mol, XLogP of 1.44, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-1-(2,5-dihydroxyphenyl)butylideneamino]thiourea is sourced from PubChem (CID 135504411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).