1-[(E)-1-(2,4-dihydroxyphenyl)ethylideneamino]-3-methylthiourea

C10H13N3O2S — CID 135676243

IUPAC1-[(E)-1-(2,4-dihydroxyphenyl)ethylideneamino]-3-methylthiourea
SMILESCNC(=S)N/N=C(\C)c1ccc(O)cc1O
InChIInChI=1S/C10H13N3O2S/c1-6(12-13-10(16)11-2)8-4-3-7(14)5-9(8)15/h3-5,14-15H,1-2H3,(H2,11,13,16)/b12-6+
InChIKeyLPKARRQRAZZHIS-WUXMJOGZSA-N
MW239.30 g/mol
LogP0.92
Rot. Bonds2

About 1-[(E)-1-(2,4-dihydroxyphenyl)ethylideneamino]-3-methylthiourea

1-[(E)-1-(2,4-dihydroxyphenyl)ethylideneamino]-3-methylthiourea (PubChem CID 135676243) has the molecular formula C10H13N3O2S and a molecular weight of 239.30 g/mol. Its IUPAC name is 1-[(E)-1-(2,4-dihydroxyphenyl)ethylideneamino]-3-methylthiourea.

Molecular Properties

Compound Name1-[(E)-1-(2,4-dihydroxyphenyl)ethylideneamino]-3-methylthiourea
PubChem CID135676243
Molecular FormulaC10H13N3O2S
Molecular Weight239.30 g/mol
Exact Mass239.07
IUPAC Name1-[(E)-1-(2,4-dihydroxyphenyl)ethylideneamino]-3-methylthiourea
SMILESCNC(=S)N/N=C(\C)c1ccc(O)cc1O
InChIInChI=1S/C10H13N3O2S/c1-6(12-13-10(16)11-2)8-4-3-7(14)5-9(8)15/h3-5,14-15H,1-2H3,(H2,11,13,16)/b12-6+
InChIKeyLPKARRQRAZZHIS-WUXMJOGZSA-N
XLogP0.92
TPSA76.88 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.30
LogP ≤ 50.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'hzone_phenol_B(215)', '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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Related Compounds

1-[(E)-1-(2,4-dihydroxyphenyl)ethylideneamino]-3-[(4-fluorophenyl)methyl]thiourea
CID 135776853
N-[1-(2,4-dihydroxyphenyl)ethylideneamino]-2-hydroxybenzamide
CID 708171
1-[1-(2-hydroxy-5-methoxyphenyl)ethylideneamino]-3-methylthiourea
CID 3005303
2,4-dichloro-N-[(E)-1-(2,4-dihydroxyphenyl)ethylideneamino]benzamide
CID 135688205
2-amino-N-[(Z)-1-(2,4-dihydroxyphenyl)ethylideneamino]benzamide
CID 137150949
N-[1-(2,4-dihydroxyphenyl)ethylideneamino]cyclohexanecarboxamide
CID 5161964
1-ethyl-3-[(E)-1-(2-hydroxy-4-methoxyphenyl)ethylideneamino]thiourea
CID 135751899
4-[N-(2,4-diaminoanilino)-C-methylcarbonimidoyl]benzene-1,3-diol
CID 142674599
1-methyl-3-[(E)-1-[3-[(E)-C-methyl-N-(methylcarbamothioylamino)carbonimidoyl]phenyl]ethylideneamino]thiourea
CID 139163904
1-[(Z)-1-(2-fluorophenyl)ethylideneamino]-3-methylthiourea
CID 9071843
1-[(E)-1-(2,4-dihydroxyphenyl)ethylideneamino]-3-phenylurea
CID 135643114
N-[1-(2,4-dihydroxyphenyl)ethylideneamino]-2-(3-hydroxyphenyl)acetamide
CID 143033643

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-1-(2,4-dihydroxyphenyl)ethylideneamino]-3-methylthiourea?
The IUPAC name of 1-[(E)-1-(2,4-dihydroxyphenyl)ethylideneamino]-3-methylthiourea (CID 135676243) is 1-[(E)-1-(2,4-dihydroxyphenyl)ethylideneamino]-3-methylthiourea.
What is the SMILES notation for 1-[(E)-1-(2,4-dihydroxyphenyl)ethylideneamino]-3-methylthiourea?
The canonical SMILES for 1-[(E)-1-(2,4-dihydroxyphenyl)ethylideneamino]-3-methylthiourea is CNC(=S)N/N=C(\C)c1ccc(O)cc1O.
What is the InChIKey of 1-[(E)-1-(2,4-dihydroxyphenyl)ethylideneamino]-3-methylthiourea?
The InChIKey is LPKARRQRAZZHIS-WUXMJOGZSA-N. The full InChI is InChI=1S/C10H13N3O2S/c1-6(12-13-10(16)11-2)8-4-3-7(14)5-9(8)15/h3-5,14-15H,1-2H3,(H2,11,13,16)/b12-6+.
What are the key properties of 1-[(E)-1-(2,4-dihydroxyphenyl)ethylideneamino]-3-methylthiourea?
1-[(E)-1-(2,4-dihydroxyphenyl)ethylideneamino]-3-methylthiourea has a molecular weight of 239.30 g/mol, XLogP of 0.92, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-1-(2,4-dihydroxyphenyl)ethylideneamino]-3-methylthiourea is sourced from PubChem (CID 135676243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).