1-ethyl-3-[(E)-[4-[2-(2-methylphenoxy)ethoxy]phenyl]methylideneamino]thiourea

C19H23N3O2S — CID 5344421

IUPAC1-ethyl-3-[(E)-[4-[2-(2-methylphenoxy)ethoxy]phenyl]methylideneamino]thiourea
SMILESCCNC(=S)N/N=C/c1ccc(OCCOc2ccccc2C)cc1
InChIInChI=1S/C19H23N3O2S/c1-3-20-19(25)22-21-14-16-8-10-17(11-9-16)23-12-13-24-18-7-5-4-6-15(18)2/h4-11,14H,3,12-13H2,1-2H3,(H2,20,22,25)/b21-14+
InChIKeyIVIVPEGOSRUGDT-KGENOOAVSA-N
MW357.48 g/mol
LogP3.27
Rot. Bonds8

About 1-ethyl-3-[(E)-[4-[2-(2-methylphenoxy)ethoxy]phenyl]methylideneamino]thiourea

1-ethyl-3-[(E)-[4-[2-(2-methylphenoxy)ethoxy]phenyl]methylideneamino]thiourea (PubChem CID 5344421) has the molecular formula C19H23N3O2S and a molecular weight of 357.48 g/mol. Its IUPAC name is 1-ethyl-3-[(E)-[4-[2-(2-methylphenoxy)ethoxy]phenyl]methylideneamino]thiourea.

Molecular Properties

Compound Name1-ethyl-3-[(E)-[4-[2-(2-methylphenoxy)ethoxy]phenyl]methylideneamino]thiourea
PubChem CID5344421
Molecular FormulaC19H23N3O2S
Molecular Weight357.48 g/mol
Exact Mass357.15
IUPAC Name1-ethyl-3-[(E)-[4-[2-(2-methylphenoxy)ethoxy]phenyl]methylideneamino]thiourea
SMILESCCNC(=S)N/N=C/c1ccc(OCCOc2ccccc2C)cc1
InChIInChI=1S/C19H23N3O2S/c1-3-20-19(25)22-21-14-16-8-10-17(11-9-16)23-12-13-24-18-7-5-4-6-15(18)2/h4-11,14H,3,12-13H2,1-2H3,(H2,20,22,25)/b21-14+
InChIKeyIVIVPEGOSRUGDT-KGENOOAVSA-N
XLogP3.27
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.48
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 1-ethyl-3-[(E)-[4-[2-(2-methylphenoxy)ethoxy]phenyl]methylideneamino]thiourea?
The IUPAC name of 1-ethyl-3-[(E)-[4-[2-(2-methylphenoxy)ethoxy]phenyl]methylideneamino]thiourea (CID 5344421) is 1-ethyl-3-[(E)-[4-[2-(2-methylphenoxy)ethoxy]phenyl]methylideneamino]thiourea.
What is the SMILES notation for 1-ethyl-3-[(E)-[4-[2-(2-methylphenoxy)ethoxy]phenyl]methylideneamino]thiourea?
The canonical SMILES for 1-ethyl-3-[(E)-[4-[2-(2-methylphenoxy)ethoxy]phenyl]methylideneamino]thiourea is CCNC(=S)N/N=C/c1ccc(OCCOc2ccccc2C)cc1.
What is the InChIKey of 1-ethyl-3-[(E)-[4-[2-(2-methylphenoxy)ethoxy]phenyl]methylideneamino]thiourea?
The InChIKey is IVIVPEGOSRUGDT-KGENOOAVSA-N. The full InChI is InChI=1S/C19H23N3O2S/c1-3-20-19(25)22-21-14-16-8-10-17(11-9-16)23-12-13-24-18-7-5-4-6-15(18)2/h4-11,14H,3,12-13H2,1-2H3,(H2,20,22,25)/b21-14+.
What are the key properties of 1-ethyl-3-[(E)-[4-[2-(2-methylphenoxy)ethoxy]phenyl]methylideneamino]thiourea?
1-ethyl-3-[(E)-[4-[2-(2-methylphenoxy)ethoxy]phenyl]methylideneamino]thiourea has a molecular weight of 357.48 g/mol, XLogP of 3.27, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[(E)-[4-[2-(2-methylphenoxy)ethoxy]phenyl]methylideneamino]thiourea is sourced from PubChem (CID 5344421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).