1-[(Z)-[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-3-ethylthiourea

C19H20Cl3N3O2S — CID 94851414

IUPAC1-[(Z)-[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-3-ethylthiourea
SMILESCCNC(=S)N/N=C\c1cc(Cl)c(OCc2ccc(Cl)cc2Cl)c(OCC)c1
InChIInChI=1S/C19H20Cl3N3O2S/c1-3-23-19(28)25-24-10-12-7-16(22)18(17(8-12)26-4-2)27-11-13-5-6-14(20)9-15(13)21/h5-10H,3-4,11H2,1-2H3,(H2,23,25,28)/b24-10-
InChIKeyPXSBCEAILCJDTB-VROXFSQNSA-N
MW460.81 g/mol
LogP5.44
Rot. Bonds8

About 1-[(Z)-[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-3-ethylthiourea

1-[(Z)-[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-3-ethylthiourea (PubChem CID 94851414) has the molecular formula C19H20Cl3N3O2S and a molecular weight of 460.81 g/mol. Its IUPAC name is 1-[(Z)-[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-3-ethylthiourea.

Molecular Properties

Compound Name1-[(Z)-[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-3-ethylthiourea
PubChem CID94851414
Molecular FormulaC19H20Cl3N3O2S
Molecular Weight460.81 g/mol
Exact Mass459.03
IUPAC Name1-[(Z)-[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-3-ethylthiourea
SMILESCCNC(=S)N/N=C\c1cc(Cl)c(OCc2ccc(Cl)cc2Cl)c(OCC)c1
InChIInChI=1S/C19H20Cl3N3O2S/c1-3-23-19(28)25-24-10-12-7-16(22)18(17(8-12)26-4-2)27-11-13-5-6-14(20)9-15(13)21/h5-10H,3-4,11H2,1-2H3,(H2,23,25,28)/b24-10-
InChIKeyPXSBCEAILCJDTB-VROXFSQNSA-N
XLogP5.44
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.81
LogP ≤ 55.44
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-[(Z)-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-3-ethylthiourea
CID 6155741
1-[(Z)-[3-chloro-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-3-ethylthiourea
CID 94851338
1-[(Z)-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3-ethylthiourea
CID 94851535
1-[(3-chloro-5-ethoxy-4-methoxyphenyl)methylideneamino]-3-ethylthiourea
CID 3511527
2-[2-chloro-6-ethoxy-4-[(ethylcarbamothioylhydrazinylidene)methyl]phenoxy]acetic acid
CID 4038892
2-bromo-N-[(E)-[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]benzamide
CID 17245478
1-[[3,5-dichloro-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-3-ethylthiourea
CID 3938363
1-benzyl-3-[(Z)-(3-chloro-4,5-diethoxyphenyl)methylideneamino]thiourea
CID 110533003
[(Z)-[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]urea
CID 6079153
1-[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]-N-(2,5-dimethylphenyl)methanimine
CID 126206428
N-[(E)-[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3-ethoxy-4-propoxybenzamide
CID 126322868
[2-ethoxy-4-[(ethylcarbamothioylhydrazinylidene)methyl]phenyl] 2,4-dichlorobenzoate
CID 3860016

Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-3-ethylthiourea?
The IUPAC name of 1-[(Z)-[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-3-ethylthiourea (CID 94851414) is 1-[(Z)-[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-3-ethylthiourea.
What is the SMILES notation for 1-[(Z)-[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-3-ethylthiourea?
The canonical SMILES for 1-[(Z)-[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-3-ethylthiourea is CCNC(=S)N/N=C\c1cc(Cl)c(OCc2ccc(Cl)cc2Cl)c(OCC)c1.
What is the InChIKey of 1-[(Z)-[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-3-ethylthiourea?
The InChIKey is PXSBCEAILCJDTB-VROXFSQNSA-N. The full InChI is InChI=1S/C19H20Cl3N3O2S/c1-3-23-19(28)25-24-10-12-7-16(22)18(17(8-12)26-4-2)27-11-13-5-6-14(20)9-15(13)21/h5-10H,3-4,11H2,1-2H3,(H2,23,25,28)/b24-10-.
What are the key properties of 1-[(Z)-[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-3-ethylthiourea?
1-[(Z)-[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-3-ethylthiourea has a molecular weight of 460.81 g/mol, XLogP of 5.44, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-3-ethylthiourea is sourced from PubChem (CID 94851414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).