1-[1-(2-hydroxy-5-methoxyphenyl)ethylideneamino]-3-methylthiourea

C11H15N3O2S — CID 3005303

IUPAC1-[1-(2-hydroxy-5-methoxyphenyl)ethylideneamino]-3-methylthiourea
SMILESCNC(=S)NN=C(C)c1cc(OC)ccc1O
InChIInChI=1S/C11H15N3O2S/c1-7(13-14-11(17)12-2)9-6-8(16-3)4-5-10(9)15/h4-6,15H,1-3H3,(H2,12,14,17)
InChIKeyXAPVLTLBQUZWEU-UHFFFAOYSA-N
MW253.33 g/mol
LogP1.22
Rot. Bonds3

About 1-[1-(2-hydroxy-5-methoxyphenyl)ethylideneamino]-3-methylthiourea

1-[1-(2-hydroxy-5-methoxyphenyl)ethylideneamino]-3-methylthiourea (PubChem CID 3005303) has the molecular formula C11H15N3O2S and a molecular weight of 253.33 g/mol. Its IUPAC name is 1-[1-(2-hydroxy-5-methoxyphenyl)ethylideneamino]-3-methylthiourea.

Molecular Properties

Compound Name1-[1-(2-hydroxy-5-methoxyphenyl)ethylideneamino]-3-methylthiourea
PubChem CID3005303
Molecular FormulaC11H15N3O2S
Molecular Weight253.33 g/mol
Exact Mass253.09
IUPAC Name1-[1-(2-hydroxy-5-methoxyphenyl)ethylideneamino]-3-methylthiourea
SMILESCNC(=S)NN=C(C)c1cc(OC)ccc1O
InChIInChI=1S/C11H15N3O2S/c1-7(13-14-11(17)12-2)9-6-8(16-3)4-5-10(9)15/h4-6,15H,1-3H3,(H2,12,14,17)
InChIKeyXAPVLTLBQUZWEU-UHFFFAOYSA-N
XLogP1.22
TPSA65.88 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.33
LogP ≤ 51.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', '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

N'-[(E)-1-(2-hydroxy-5-methoxyphenyl)ethylideneamino]-N-propan-2-yloxamide
CID 135575852
2-chloro-N-[(E)-1-(2-hydroxy-5-methoxyphenyl)ethylideneamino]benzamide
CID 135824437
1-ethyl-3-[(E)-1-(2-hydroxy-4-methoxyphenyl)ethylideneamino]thiourea
CID 135751899
ethyl N-[(E)-1-(2-hydroxy-5-methoxyphenyl)ethylideneamino]carbamate
CID 135758776
1-[(E)-1-(2-hydroxy-5-methoxyphenyl)ethylideneamino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea
CID 135689874
1-[(E)-1-(2,4-dihydroxyphenyl)ethylideneamino]-3-methylthiourea
CID 135676243
1-[(E)-1-(2-hydroxyphenyl)ethylideneamino]-3-(3-methoxyphenyl)thiourea
CID 135983097
4-chloro-N-[1-(2-hydroxy-5-methoxyphenyl)ethylideneamino]benzamide
CID 137156329
1-[1-(2-methoxyphenyl)ethylideneamino]-3-methylthiourea
CID 4317161
N-[(E)-1-(2-hydroxy-4-methoxyphenyl)ethylideneamino]acetamide
CID 135767611
4-bromo-N-[(E)-1-(2-hydroxy-5-methoxyphenyl)ethylideneamino]-1H-pyrrole-2-carboxamide
CID 135846609
N-[(E)-1-(2-hydroxy-5-methoxyphenyl)ethylideneamino]-2-thiophen-2-ylacetamide
CID 135680368

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-hydroxy-5-methoxyphenyl)ethylideneamino]-3-methylthiourea?
The IUPAC name of 1-[1-(2-hydroxy-5-methoxyphenyl)ethylideneamino]-3-methylthiourea (CID 3005303) is 1-[1-(2-hydroxy-5-methoxyphenyl)ethylideneamino]-3-methylthiourea.
What is the SMILES notation for 1-[1-(2-hydroxy-5-methoxyphenyl)ethylideneamino]-3-methylthiourea?
The canonical SMILES for 1-[1-(2-hydroxy-5-methoxyphenyl)ethylideneamino]-3-methylthiourea is CNC(=S)NN=C(C)c1cc(OC)ccc1O.
What is the InChIKey of 1-[1-(2-hydroxy-5-methoxyphenyl)ethylideneamino]-3-methylthiourea?
The InChIKey is XAPVLTLBQUZWEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O2S/c1-7(13-14-11(17)12-2)9-6-8(16-3)4-5-10(9)15/h4-6,15H,1-3H3,(H2,12,14,17).
What are the key properties of 1-[1-(2-hydroxy-5-methoxyphenyl)ethylideneamino]-3-methylthiourea?
1-[1-(2-hydroxy-5-methoxyphenyl)ethylideneamino]-3-methylthiourea has a molecular weight of 253.33 g/mol, XLogP of 1.22, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-hydroxy-5-methoxyphenyl)ethylideneamino]-3-methylthiourea is sourced from PubChem (CID 3005303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).