1-[(E)-(3-ethoxy-2-methoxyphenyl)methylideneamino]-3-methylthiourea

C12H17N3O2S — CID 110508409

IUPAC1-[(E)-(3-ethoxy-2-methoxyphenyl)methylideneamino]-3-methylthiourea
SMILESCCOc1cccc(/C=N/NC(=S)NC)c1OC
InChIInChI=1S/C12H17N3O2S/c1-4-17-10-7-5-6-9(11(10)16-3)8-14-15-12(18)13-2/h5-8H,4H2,1-3H3,(H2,13,15,18)/b14-8+
InChIKeyHFMCGEOJPGGVJG-RIYZIHGNSA-N
MW267.35 g/mol
LogP1.52
Rot. Bonds5

About 1-[(E)-(3-ethoxy-2-methoxyphenyl)methylideneamino]-3-methylthiourea

1-[(E)-(3-ethoxy-2-methoxyphenyl)methylideneamino]-3-methylthiourea (PubChem CID 110508409) has the molecular formula C12H17N3O2S and a molecular weight of 267.35 g/mol. Its IUPAC name is 1-[(E)-(3-ethoxy-2-methoxyphenyl)methylideneamino]-3-methylthiourea.

Molecular Properties

Compound Name1-[(E)-(3-ethoxy-2-methoxyphenyl)methylideneamino]-3-methylthiourea
PubChem CID110508409
Molecular FormulaC12H17N3O2S
Molecular Weight267.35 g/mol
Exact Mass267.10
IUPAC Name1-[(E)-(3-ethoxy-2-methoxyphenyl)methylideneamino]-3-methylthiourea
SMILESCCOc1cccc(/C=N/NC(=S)NC)c1OC
InChIInChI=1S/C12H17N3O2S/c1-4-17-10-7-5-6-9(11(10)16-3)8-14-15-12(18)13-2/h5-8H,4H2,1-3H3,(H2,13,15,18)/b14-8+
InChIKeyHFMCGEOJPGGVJG-RIYZIHGNSA-N
XLogP1.52
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 1-[(E)-(3-ethoxy-2-methoxyphenyl)methylideneamino]-3-methylthiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(3-methoxy-2-phenylmethoxyphenyl)methylideneamino]-3-methylthiourea
CID 4607886
1-[(Z)-(2,3-dimethoxyphenyl)methylideneamino]-3-[(4-ethoxyphenyl)methyl]thiourea
CID 5447347
N-[(Z)-(3-ethoxy-2-methoxyphenyl)methylideneamino]-2-phenylacetamide
CID 110515359
N-[(E)-(3-ethoxy-2-methoxyphenyl)methylideneamino]aniline
CID 110504926
N-[(E)-(3-ethoxy-2-methoxyphenyl)methylideneamino]-4-methoxyaniline
CID 110509051
1-methyl-3-[(E)-(2-pentoxyphenyl)methylideneamino]thiourea
CID 110338496
1-[(2,3-dimethoxyphenyl)methylideneamino]-3-(4-methylphenyl)thiourea
CID 4981057
1-[(2,3-dimethoxyphenyl)methylideneamino]-3-dodecylthiourea
CID 4532382
1-[(Z)-(2-ethoxyphenyl)methylideneamino]-3-prop-2-enylthiourea
CID 6085782
1-[(Z)-(2,3-dimethoxyphenyl)methylideneamino]-3-[(2R)-1-methoxypropan-2-yl]thiourea
CID 9175791
N-[(E)-(3-ethoxy-2-methoxyphenyl)methylideneamino]-3-nitrobenzamide
CID 110506784
1-methyl-3-[(E)-(2-phenylmethoxyphenyl)methylideneamino]thiourea
CID 7575217

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-(3-ethoxy-2-methoxyphenyl)methylideneamino]-3-methylthiourea?
The IUPAC name of 1-[(E)-(3-ethoxy-2-methoxyphenyl)methylideneamino]-3-methylthiourea (CID 110508409) is 1-[(E)-(3-ethoxy-2-methoxyphenyl)methylideneamino]-3-methylthiourea.
What is the SMILES notation for 1-[(E)-(3-ethoxy-2-methoxyphenyl)methylideneamino]-3-methylthiourea?
The canonical SMILES for 1-[(E)-(3-ethoxy-2-methoxyphenyl)methylideneamino]-3-methylthiourea is CCOc1cccc(/C=N/NC(=S)NC)c1OC.
What is the InChIKey of 1-[(E)-(3-ethoxy-2-methoxyphenyl)methylideneamino]-3-methylthiourea?
The InChIKey is HFMCGEOJPGGVJG-RIYZIHGNSA-N. The full InChI is InChI=1S/C12H17N3O2S/c1-4-17-10-7-5-6-9(11(10)16-3)8-14-15-12(18)13-2/h5-8H,4H2,1-3H3,(H2,13,15,18)/b14-8+.
What are the key properties of 1-[(E)-(3-ethoxy-2-methoxyphenyl)methylideneamino]-3-methylthiourea?
1-[(E)-(3-ethoxy-2-methoxyphenyl)methylideneamino]-3-methylthiourea has a molecular weight of 267.35 g/mol, XLogP of 1.52, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-(3-ethoxy-2-methoxyphenyl)methylideneamino]-3-methylthiourea is sourced from PubChem (CID 110508409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).