1-[(E)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-3-[3-(trifluoromethyl)phenyl]thiourea

C17H15BrF3N3O2S — CID 162643213

IUPAC1-[(E)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-3-[3-(trifluoromethyl)phenyl]thiourea
SMILESCOc1cc(/C=N/NC(=S)Nc2cccc(C(F)(F)F)c2)cc(Br)c1OC
InChIInChI=1S/C17H15BrF3N3O2S/c1-25-14-7-10(6-13(18)15(14)26-2)9-22-24-16(27)23-12-5-3-4-11(8-12)17(19,20)21/h3-9H,1-2H3,(H2,23,24,27)/b22-9+
InChIKeyNISUTZAWEDHSCG-LSFURLLWSA-N
MW462.29 g/mol
LogP4.81
Rot. Bonds5

About 1-[(E)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-3-[3-(trifluoromethyl)phenyl]thiourea

1-[(E)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-3-[3-(trifluoromethyl)phenyl]thiourea (PubChem CID 162643213) has the molecular formula C17H15BrF3N3O2S and a molecular weight of 462.29 g/mol. Its IUPAC name is 1-[(E)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-3-[3-(trifluoromethyl)phenyl]thiourea.

Molecular Properties

Compound Name1-[(E)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-3-[3-(trifluoromethyl)phenyl]thiourea
PubChem CID162643213
Molecular FormulaC17H15BrF3N3O2S
Molecular Weight462.29 g/mol
Exact Mass461.00
IUPAC Name1-[(E)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-3-[3-(trifluoromethyl)phenyl]thiourea
SMILESCOc1cc(/C=N/NC(=S)Nc2cccc(C(F)(F)F)c2)cc(Br)c1OC
InChIInChI=1S/C17H15BrF3N3O2S/c1-25-14-7-10(6-13(18)15(14)26-2)9-22-24-16(27)23-12-5-3-4-11(8-12)17(19,20)21/h3-9H,1-2H3,(H2,23,24,27)/b22-9+
InChIKeyNISUTZAWEDHSCG-LSFURLLWSA-N
XLogP4.81
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.29
LogP ≤ 54.81
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-[(3,4-Dimethoxyphenyl)methylideneamino]-3-(4-fluorophenyl)thiourea
CID 2725195
1-[(E)-(2,3-dibromo-4,5-dimethoxyphenyl)methylideneamino]-3-phenylthiourea
CID 162665998
1-[(E)-(3-bromo-4,5-dihydroxyphenyl)methylideneamino]-3-phenylthiourea
CID 162673151
1-(4-chlorophenyl)-3-[(E)-(2,3-dibromo-4,5-dimethoxyphenyl)methylideneamino]thiourea
CID 162673297
3,4-Dimethoxybenzaldehyde N-phenylthiosemicarbazone
CID 7636941
3,4-dimethoxybenzaldehyde N-(4-methylphenyl)thiosemicarbazone
CID 9616464
3,4-dimethoxybenzaldehyde N-(4-methoxyphenyl)thiosemicarbazone
CID 9629751
1-[(E)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-3-phenylthiourea
CID 9704011
1-[(E)-(2-bromo-3-hydroxy-4-methoxyphenyl)methylideneamino]-3-phenylthiourea
CID 110341446
1-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-phenylthiourea
CID 135713483
1-[(E)-(2,3-dibromo-4,5-dimethoxyphenyl)methylideneamino]-3-[3-(trifluoromethyl)phenyl]thiourea
CID 162643032
1-[(E)-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-phenylthiourea
CID 162643135

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-3-[3-(trifluoromethyl)phenyl]thiourea?
The IUPAC name of 1-[(E)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-3-[3-(trifluoromethyl)phenyl]thiourea (CID 162643213) is 1-[(E)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-3-[3-(trifluoromethyl)phenyl]thiourea.
What is the SMILES notation for 1-[(E)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-3-[3-(trifluoromethyl)phenyl]thiourea?
The canonical SMILES for 1-[(E)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-3-[3-(trifluoromethyl)phenyl]thiourea is COc1cc(/C=N/NC(=S)Nc2cccc(C(F)(F)F)c2)cc(Br)c1OC.
What is the InChIKey of 1-[(E)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-3-[3-(trifluoromethyl)phenyl]thiourea?
The InChIKey is NISUTZAWEDHSCG-LSFURLLWSA-N. The full InChI is InChI=1S/C17H15BrF3N3O2S/c1-25-14-7-10(6-13(18)15(14)26-2)9-22-24-16(27)23-12-5-3-4-11(8-12)17(19,20)21/h3-9H,1-2H3,(H2,23,24,27)/b22-9+.
What are the key properties of 1-[(E)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-3-[3-(trifluoromethyl)phenyl]thiourea?
1-[(E)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-3-[3-(trifluoromethyl)phenyl]thiourea has a molecular weight of 462.29 g/mol, XLogP of 4.81, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-3-[3-(trifluoromethyl)phenyl]thiourea is sourced from PubChem (CID 162643213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).