1-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-3-phenylthiourea

C16H17N3O2S — CID 135491239

IUPAC1-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-3-phenylthiourea
SMILESCCOc1cc(/C=N/NC(=S)Nc2ccccc2)ccc1O
InChIInChI=1S/C16H17N3O2S/c1-2-21-15-10-12(8-9-14(15)20)11-17-19-16(22)18-13-6-4-3-5-7-13/h3-11,20H,2H2,1H3,(H2,18,19,22)/b17-11+
InChIKeyXRGBWPPBAYSCBK-GZTJUZNOSA-N
MW315.40 g/mol
LogP3.11
Rot. Bonds5

About 1-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-3-phenylthiourea

1-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-3-phenylthiourea (PubChem CID 135491239) has the molecular formula C16H17N3O2S and a molecular weight of 315.40 g/mol. Its IUPAC name is 1-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-3-phenylthiourea.

Molecular Properties

Compound Name1-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-3-phenylthiourea
PubChem CID135491239
Molecular FormulaC16H17N3O2S
Molecular Weight315.40 g/mol
Exact Mass315.10
IUPAC Name1-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-3-phenylthiourea
SMILESCCOc1cc(/C=N/NC(=S)Nc2ccccc2)ccc1O
InChIInChI=1S/C16H17N3O2S/c1-2-21-15-10-12(8-9-14(15)20)11-17-19-16(22)18-13-6-4-3-5-7-13/h3-11,20H,2H2,1H3,(H2,18,19,22)/b17-11+
InChIKeyXRGBWPPBAYSCBK-GZTJUZNOSA-N
XLogP3.11
TPSA65.88 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.40
LogP ≤ 53.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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'}

Analyze 1-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-3-phenylthiourea with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-3-phenylthiourea?
The IUPAC name of 1-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-3-phenylthiourea (CID 135491239) is 1-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-3-phenylthiourea.
What is the SMILES notation for 1-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-3-phenylthiourea?
The canonical SMILES for 1-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-3-phenylthiourea is CCOc1cc(/C=N/NC(=S)Nc2ccccc2)ccc1O.
What is the InChIKey of 1-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-3-phenylthiourea?
The InChIKey is XRGBWPPBAYSCBK-GZTJUZNOSA-N. The full InChI is InChI=1S/C16H17N3O2S/c1-2-21-15-10-12(8-9-14(15)20)11-17-19-16(22)18-13-6-4-3-5-7-13/h3-11,20H,2H2,1H3,(H2,18,19,22)/b17-11+.
What are the key properties of 1-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-3-phenylthiourea?
1-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-3-phenylthiourea has a molecular weight of 315.40 g/mol, XLogP of 3.11, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-3-phenylthiourea is sourced from PubChem (CID 135491239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).