1-[(E)-[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-3-ethylthiourea

C19H21Cl2N3O2S — CID 20998516

IUPAC1-[(E)-[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-3-ethylthiourea
SMILESCCNC(=S)N/N=C/c1ccc(OCc2ccc(Cl)c(Cl)c2)c(OCC)c1
InChIInChI=1S/C19H21Cl2N3O2S/c1-3-22-19(27)24-23-11-13-6-8-17(18(10-13)25-4-2)26-12-14-5-7-15(20)16(21)9-14/h5-11H,3-4,12H2,1-2H3,(H2,22,24,27)/b23-11+
InChIKeyICPACPLKUJMXTO-FOKLQQMPSA-N
MW426.37 g/mol
LogP4.79
Rot. Bonds8

About 1-[(E)-[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-3-ethylthiourea

1-[(E)-[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-3-ethylthiourea (PubChem CID 20998516) has the molecular formula C19H21Cl2N3O2S and a molecular weight of 426.37 g/mol. Its IUPAC name is 1-[(E)-[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-3-ethylthiourea.

Molecular Properties

Compound Name1-[(E)-[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-3-ethylthiourea
PubChem CID20998516
Molecular FormulaC19H21Cl2N3O2S
Molecular Weight426.37 g/mol
Exact Mass425.07
IUPAC Name1-[(E)-[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-3-ethylthiourea
SMILESCCNC(=S)N/N=C/c1ccc(OCc2ccc(Cl)c(Cl)c2)c(OCC)c1
InChIInChI=1S/C19H21Cl2N3O2S/c1-3-22-19(27)24-23-11-13-6-8-17(18(10-13)25-4-2)26-12-14-5-7-15(20)16(21)9-14/h5-11H,3-4,12H2,1-2H3,(H2,22,24,27)/b23-11+
InChIKeyICPACPLKUJMXTO-FOKLQQMPSA-N
XLogP4.79
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.37
LogP ≤ 54.79
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'}

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Related Compounds

1-[[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-3-phenylthiourea
CID 4278393
1-[(E)-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-3-ethylthiourea
CID 20998241
1-[[3-ethoxy-4-[(4-iodophenyl)methoxy]phenyl]methylideneamino]-3-ethylthiourea
CID 3642879
1-[(Z)-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-3-ethylthiourea
CID 6155741
1-[[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-prop-2-enylthiourea
CID 4607949
4-chloro-N-[(E)-[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]aniline
CID 110506076
1-[(3,4-dichlorophenyl)methylideneamino]-3-ethylthiourea
CID 2423820
1-[(E)-(3,4-dichlorophenyl)methylideneamino]-3-ethylthiourea
CID 6905153
1-[(3-bromo-4-ethoxyphenyl)methylideneamino]-3-ethylthiourea
CID 4021218
1-ethyl-3-[[3-methoxy-4-[(2,3,6-trichlorophenyl)methoxy]phenyl]methylideneamino]thiourea
CID 4081572
1-ethyl-3-[(Z)-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]thiourea
CID 6257137
[2-ethoxy-4-[(ethylcarbamothioylhydrazinylidene)methyl]phenyl] 2,4-dichlorobenzoate
CID 3860016

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-3-ethylthiourea?
The IUPAC name of 1-[(E)-[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-3-ethylthiourea (CID 20998516) is 1-[(E)-[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-3-ethylthiourea.
What is the SMILES notation for 1-[(E)-[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-3-ethylthiourea?
The canonical SMILES for 1-[(E)-[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-3-ethylthiourea is CCNC(=S)N/N=C/c1ccc(OCc2ccc(Cl)c(Cl)c2)c(OCC)c1.
What is the InChIKey of 1-[(E)-[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-3-ethylthiourea?
The InChIKey is ICPACPLKUJMXTO-FOKLQQMPSA-N. The full InChI is InChI=1S/C19H21Cl2N3O2S/c1-3-22-19(27)24-23-11-13-6-8-17(18(10-13)25-4-2)26-12-14-5-7-15(20)16(21)9-14/h5-11H,3-4,12H2,1-2H3,(H2,22,24,27)/b23-11+.
What are the key properties of 1-[(E)-[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-3-ethylthiourea?
1-[(E)-[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-3-ethylthiourea has a molecular weight of 426.37 g/mol, XLogP of 4.79, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-3-ethylthiourea is sourced from PubChem (CID 20998516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).