1-(4-chlorophenyl)-3-[(E)-(2,3-dibromo-4,5-dimethoxyphenyl)methylideneamino]thiourea

C16H14Br2ClN3O2S — CID 162673297

IUPAC1-(4-chlorophenyl)-3-[(E)-(2,3-dibromo-4,5-dimethoxyphenyl)methylideneamino]thiourea
SMILESCOc1cc(/C=N/NC(=S)Nc2ccc(Cl)cc2)c(Br)c(Br)c1OC
InChIInChI=1S/C16H14Br2ClN3O2S/c1-23-12-7-9(13(17)14(18)15(12)24-2)8-20-22-16(25)21-11-5-3-10(19)4-6-11/h3-8H,1-2H3,(H2,21,22,25)/b20-8+
InChIKeyCUBCOQHWHBMLGR-DNTJNYDQSA-N
MW507.64 g/mol
LogP5.20
Rot. Bonds5

About 1-(4-chlorophenyl)-3-[(E)-(2,3-dibromo-4,5-dimethoxyphenyl)methylideneamino]thiourea

1-(4-chlorophenyl)-3-[(E)-(2,3-dibromo-4,5-dimethoxyphenyl)methylideneamino]thiourea (PubChem CID 162673297) has the molecular formula C16H14Br2ClN3O2S and a molecular weight of 507.64 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-[(E)-(2,3-dibromo-4,5-dimethoxyphenyl)methylideneamino]thiourea.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-[(E)-(2,3-dibromo-4,5-dimethoxyphenyl)methylideneamino]thiourea
PubChem CID162673297
Molecular FormulaC16H14Br2ClN3O2S
Molecular Weight507.64 g/mol
Exact Mass504.89
IUPAC Name1-(4-chlorophenyl)-3-[(E)-(2,3-dibromo-4,5-dimethoxyphenyl)methylideneamino]thiourea
SMILESCOc1cc(/C=N/NC(=S)Nc2ccc(Cl)cc2)c(Br)c(Br)c1OC
InChIInChI=1S/C16H14Br2ClN3O2S/c1-23-12-7-9(13(17)14(18)15(12)24-2)8-20-22-16(25)21-11-5-3-10(19)4-6-11/h3-8H,1-2H3,(H2,21,22,25)/b20-8+
InChIKeyCUBCOQHWHBMLGR-DNTJNYDQSA-N
XLogP5.20
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.64
LogP ≤ 55.20
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-[(E)-(2,3-dibromo-4,5-dimethoxyphenyl)methylideneamino]-3-(4-phenoxyphenyl)thiourea
CID 162667887
1-[(E)-(2-bromophenyl)methylideneamino]-3-(4-chlorophenyl)thiourea
CID 6902916
1-[(2,4-dichlorophenyl)methylideneamino]-3-(3,4-dimethoxyphenyl)thiourea
CID 3676997
1-[(2,3-dimethoxyphenyl)methylideneamino]-3-(4-methylphenyl)thiourea
CID 4981057
1-[(Z)-(5-chloro-2-hydroxyphenyl)methylideneamino]-3-(4-methoxyphenyl)thiourea
CID 136683555
1-(4-propan-2-ylphenyl)-3-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]thiourea
CID 7965645
1-[(5-chloro-2-hydroxyphenyl)methylideneamino]-3-(4-methoxyphenyl)thiourea
CID 4075280
1-[(5-bromo-2-methoxyphenyl)methylideneamino]-3-phenylthiourea
CID 5150962
1-(3,4-dimethoxyphenyl)-3-[(Z)-(2,3,4-trimethoxyphenyl)methylideneamino]thiourea
CID 6079549
1-[(E)-(5-bromo-2,4-dimethoxyphenyl)methylideneamino]-3-(2,4-dichlorophenyl)thiourea
CID 6884747
1-(4-fluoro-3-methylphenyl)-3-[(2-methoxyphenyl)methylideneamino]thiourea
CID 123526683
1-(4-chlorophenyl)-3-[(Z)-(2,3-dimethoxyphenyl)methylideneamino]urea
CID 110536875

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-[(E)-(2,3-dibromo-4,5-dimethoxyphenyl)methylideneamino]thiourea?
The IUPAC name of 1-(4-chlorophenyl)-3-[(E)-(2,3-dibromo-4,5-dimethoxyphenyl)methylideneamino]thiourea (CID 162673297) is 1-(4-chlorophenyl)-3-[(E)-(2,3-dibromo-4,5-dimethoxyphenyl)methylideneamino]thiourea.
What is the SMILES notation for 1-(4-chlorophenyl)-3-[(E)-(2,3-dibromo-4,5-dimethoxyphenyl)methylideneamino]thiourea?
The canonical SMILES for 1-(4-chlorophenyl)-3-[(E)-(2,3-dibromo-4,5-dimethoxyphenyl)methylideneamino]thiourea is COc1cc(/C=N/NC(=S)Nc2ccc(Cl)cc2)c(Br)c(Br)c1OC.
What is the InChIKey of 1-(4-chlorophenyl)-3-[(E)-(2,3-dibromo-4,5-dimethoxyphenyl)methylideneamino]thiourea?
The InChIKey is CUBCOQHWHBMLGR-DNTJNYDQSA-N. The full InChI is InChI=1S/C16H14Br2ClN3O2S/c1-23-12-7-9(13(17)14(18)15(12)24-2)8-20-22-16(25)21-11-5-3-10(19)4-6-11/h3-8H,1-2H3,(H2,21,22,25)/b20-8+.
What are the key properties of 1-(4-chlorophenyl)-3-[(E)-(2,3-dibromo-4,5-dimethoxyphenyl)methylideneamino]thiourea?
1-(4-chlorophenyl)-3-[(E)-(2,3-dibromo-4,5-dimethoxyphenyl)methylideneamino]thiourea has a molecular weight of 507.64 g/mol, XLogP of 5.20, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-[(E)-(2,3-dibromo-4,5-dimethoxyphenyl)methylideneamino]thiourea is sourced from PubChem (CID 162673297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).