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

C19H22BrN3O2S — CID 20998241

IUPAC1-[(E)-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-3-ethylthiourea
SMILESCCNC(=S)N/N=C/c1ccc(OCc2ccc(Br)cc2)c(OCC)c1
InChIInChI=1S/C19H22BrN3O2S/c1-3-21-19(26)23-22-12-15-7-10-17(18(11-15)24-4-2)25-13-14-5-8-16(20)9-6-14/h5-12H,3-4,13H2,1-2H3,(H2,21,23,26)/b22-12+
InChIKeyYZINPZPJXSTWCR-WSDLNYQXSA-N
MW436.38 g/mol
LogP4.24
Rot. Bonds8

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

1-[(E)-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-3-ethylthiourea (PubChem CID 20998241) has the molecular formula C19H22BrN3O2S and a molecular weight of 436.38 g/mol. Its IUPAC name is 1-[(E)-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-3-ethylthiourea.

Molecular Properties

Compound Name1-[(E)-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-3-ethylthiourea
PubChem CID20998241
Molecular FormulaC19H22BrN3O2S
Molecular Weight436.38 g/mol
Exact Mass435.06
IUPAC Name1-[(E)-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-3-ethylthiourea
SMILESCCNC(=S)N/N=C/c1ccc(OCc2ccc(Br)cc2)c(OCC)c1
InChIInChI=1S/C19H22BrN3O2S/c1-3-21-19(26)23-22-12-15-7-10-17(18(11-15)24-4-2)25-13-14-5-8-16(20)9-6-14/h5-12H,3-4,13H2,1-2H3,(H2,21,23,26)/b22-12+
InChIKeyYZINPZPJXSTWCR-WSDLNYQXSA-N
XLogP4.24
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.38
LogP ≤ 54.24
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-[[3-ethoxy-4-[(4-iodophenyl)methoxy]phenyl]methylideneamino]-3-ethylthiourea
CID 3642879
1-[(E)-[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-3-ethylthiourea
CID 20998516
1-[(3-bromo-4-ethoxyphenyl)methylideneamino]-3-ethylthiourea
CID 4021218
1-ethyl-3-[(Z)-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]thiourea
CID 6257137
N-[(E)-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-2-(4-ethylphenyl)acetamide
CID 126368592
1-[(3-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-3-prop-2-enylthiourea
CID 5142065
4-[[4-[(Z)-(ethylcarbamothioylhydrazinylidene)methyl]-2-methoxyphenoxy]methyl]benzoic acid
CID 6068565
1-[(Z)-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-3-ethylthiourea
CID 6155741
1-ethyl-3-[[3-iodo-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]thiourea
CID 5027216
1-[(E)-(3,4-diethoxyphenyl)methylideneamino]-3-methylthiourea
CID 48834861
N'-[[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-N-(2,5-dimethylphenyl)butanediamide
CID 4006167
N'-[[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-N-(2-methylphenyl)butanediamide
CID 3656589

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-3-ethylthiourea?
The IUPAC name of 1-[(E)-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-3-ethylthiourea (CID 20998241) is 1-[(E)-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-3-ethylthiourea.
What is the SMILES notation for 1-[(E)-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-3-ethylthiourea?
The canonical SMILES for 1-[(E)-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-3-ethylthiourea is CCNC(=S)N/N=C/c1ccc(OCc2ccc(Br)cc2)c(OCC)c1.
What is the InChIKey of 1-[(E)-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-3-ethylthiourea?
The InChIKey is YZINPZPJXSTWCR-WSDLNYQXSA-N. The full InChI is InChI=1S/C19H22BrN3O2S/c1-3-21-19(26)23-22-12-15-7-10-17(18(11-15)24-4-2)25-13-14-5-8-16(20)9-6-14/h5-12H,3-4,13H2,1-2H3,(H2,21,23,26)/b22-12+.
What are the key properties of 1-[(E)-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-3-ethylthiourea?
1-[(E)-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-3-ethylthiourea has a molecular weight of 436.38 g/mol, XLogP of 4.24, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-3-ethylthiourea is sourced from PubChem (CID 20998241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).