1-[(E)-[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylideneamino]-3-prop-2-enylthiourea

C20H23N3O2S — CID 7453829

IUPAC1-[(E)-[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylideneamino]-3-prop-2-enylthiourea
SMILESC=CCNC(=S)N/N=C/c1ccc(OCc2ccccc2C)c(OC)c1
InChIInChI=1S/C20H23N3O2S/c1-4-11-21-20(26)23-22-13-16-9-10-18(19(12-16)24-3)25-14-17-8-6-5-7-15(17)2/h4-10,12-13H,1,11,14H2,2-3H3,(H2,21,23,26)/b22-13+
InChIKeyWUWYMRDJEOEVDB-LPYMAVHISA-N
MW369.49 g/mol
LogP3.57
Rot. Bonds8

About 1-[(E)-[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylideneamino]-3-prop-2-enylthiourea

1-[(E)-[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylideneamino]-3-prop-2-enylthiourea (PubChem CID 7453829) has the molecular formula C20H23N3O2S and a molecular weight of 369.49 g/mol. Its IUPAC name is 1-[(E)-[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylideneamino]-3-prop-2-enylthiourea.

Molecular Properties

Compound Name1-[(E)-[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylideneamino]-3-prop-2-enylthiourea
PubChem CID7453829
Molecular FormulaC20H23N3O2S
Molecular Weight369.49 g/mol
Exact Mass369.15
IUPAC Name1-[(E)-[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylideneamino]-3-prop-2-enylthiourea
SMILESC=CCNC(=S)N/N=C/c1ccc(OCc2ccccc2C)c(OC)c1
InChIInChI=1S/C20H23N3O2S/c1-4-11-21-20(26)23-22-13-16-9-10-18(19(12-16)24-3)25-14-17-8-6-5-7-15(17)2/h4-10,12-13H,1,11,14H2,2-3H3,(H2,21,23,26)/b22-13+
InChIKeyWUWYMRDJEOEVDB-LPYMAVHISA-N
XLogP3.57
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.49
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[(E)-[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylideneamino]-3-prop-2-enylthiourea 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-[(E)-(4-ethoxy-3-methoxyphenyl)methylideneamino]-3-prop-2-enylthiourea
CID 7453812
1-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-prop-2-enylthiourea
CID 3585337
1-[[4-[3-(2,3-dimethylphenoxy)propoxy]-3-methoxyphenyl]methylideneamino]-3-prop-2-enylthiourea
CID 4264464
1-[(Z)-[3-methoxy-4-(2-phenylethoxy)phenyl]methylideneamino]-3-prop-2-enylthiourea
CID 6297931
1-[[3,4-bis(phenylmethoxy)phenyl]methylideneamino]-3-prop-2-enylthiourea
CID 5156434
1-[[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-prop-2-enylthiourea
CID 4607949
1-[(Z)-(4-hexoxy-3-methoxyphenyl)methylideneamino]-3-prop-2-enylthiourea
CID 6085781
1-[(E)-(4-hexoxy-3-methoxyphenyl)methylideneamino]-3-prop-2-enylthiourea
CID 7695033
1-[(3-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-3-prop-2-enylthiourea
CID 3600963
1-[(3-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-3-prop-2-enylthiourea
CID 5142065
1-[[3-[(2,4-difluorophenoxy)methyl]-4-methoxyphenyl]methylideneamino]-3-prop-2-enylthiourea
CID 3674989
1-[(Z)-(3-hydroxy-4-methoxyphenyl)methylideneamino]-3-prop-2-enylthiourea
CID 6163817

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylideneamino]-3-prop-2-enylthiourea?
The IUPAC name of 1-[(E)-[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylideneamino]-3-prop-2-enylthiourea (CID 7453829) is 1-[(E)-[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylideneamino]-3-prop-2-enylthiourea.
What is the SMILES notation for 1-[(E)-[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylideneamino]-3-prop-2-enylthiourea?
The canonical SMILES for 1-[(E)-[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylideneamino]-3-prop-2-enylthiourea is C=CCNC(=S)N/N=C/c1ccc(OCc2ccccc2C)c(OC)c1.
What is the InChIKey of 1-[(E)-[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylideneamino]-3-prop-2-enylthiourea?
The InChIKey is WUWYMRDJEOEVDB-LPYMAVHISA-N. The full InChI is InChI=1S/C20H23N3O2S/c1-4-11-21-20(26)23-22-13-16-9-10-18(19(12-16)24-3)25-14-17-8-6-5-7-15(17)2/h4-10,12-13H,1,11,14H2,2-3H3,(H2,21,23,26)/b22-13+.
What are the key properties of 1-[(E)-[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylideneamino]-3-prop-2-enylthiourea?
1-[(E)-[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylideneamino]-3-prop-2-enylthiourea has a molecular weight of 369.49 g/mol, XLogP of 3.57, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylideneamino]-3-prop-2-enylthiourea is sourced from PubChem (CID 7453829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).