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

C17H14Br2F3N3O2S — CID 162643032

IUPAC1-[(E)-(2,3-dibromo-4,5-dimethoxyphenyl)methylideneamino]-3-[3-(trifluoromethyl)phenyl]thiourea
SMILESCOc1cc(/C=N/NC(=S)Nc2cccc(C(F)(F)F)c2)c(Br)c(Br)c1OC
InChIInChI=1S/C17H14Br2F3N3O2S/c1-26-12-6-9(13(18)14(19)15(12)27-2)8-23-25-16(28)24-11-5-3-4-10(7-11)17(20,21)22/h3-8H,1-2H3,(H2,24,25,28)/b23-8+
InChIKeyZNACGCJKRVAOAB-LIMNOBDPSA-N
MW541.19 g/mol
LogP5.57
Rot. Bonds5

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

1-[(E)-(2,3-dibromo-4,5-dimethoxyphenyl)methylideneamino]-3-[3-(trifluoromethyl)phenyl]thiourea (PubChem CID 162643032) has the molecular formula C17H14Br2F3N3O2S and a molecular weight of 541.19 g/mol. Its IUPAC name is 1-[(E)-(2,3-dibromo-4,5-dimethoxyphenyl)methylideneamino]-3-[3-(trifluoromethyl)phenyl]thiourea.

Molecular Properties

Compound Name1-[(E)-(2,3-dibromo-4,5-dimethoxyphenyl)methylideneamino]-3-[3-(trifluoromethyl)phenyl]thiourea
PubChem CID162643032
Molecular FormulaC17H14Br2F3N3O2S
Molecular Weight541.19 g/mol
Exact Mass538.91
IUPAC Name1-[(E)-(2,3-dibromo-4,5-dimethoxyphenyl)methylideneamino]-3-[3-(trifluoromethyl)phenyl]thiourea
SMILESCOc1cc(/C=N/NC(=S)Nc2cccc(C(F)(F)F)c2)c(Br)c(Br)c1OC
InChIInChI=1S/C17H14Br2F3N3O2S/c1-26-12-6-9(13(18)14(19)15(12)27-2)8-23-25-16(28)24-11-5-3-4-10(7-11)17(20,21)22/h3-8H,1-2H3,(H2,24,25,28)/b23-8+
InChIKeyZNACGCJKRVAOAB-LIMNOBDPSA-N
XLogP5.57
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.19
LogP ≤ 55.57
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-dihydroxyphenyl)methylideneamino]-3-phenylthiourea
CID 162665563
1-[(E)-(2,3-dibromo-4,5-dimethoxyphenyl)methylideneamino]-3-phenylthiourea
CID 162665998
1-(4-chlorophenyl)-3-[(E)-(2,3-dibromo-4,5-dimethoxyphenyl)methylideneamino]thiourea
CID 162673297
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-hydroxy-5-methoxyphenyl)methylideneamino]-3-phenylthiourea
CID 162643135
1-[(E)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-3-[3-(trifluoromethyl)phenyl]thiourea
CID 162643213
1-[(E)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-3-(4-phenoxyphenyl)thiourea
CID 162662775
1-[(E)-(2-bromo-4,5-dimethoxyphenyl)methylideneamino]-3-phenylthiourea
CID 162665080
1-[(E)-(2,3-dibromo-4,5-dimethoxyphenyl)methylideneamino]-3-(4-fluorophenyl)thiourea
CID 162666842
1-[(E)-(2,3-dibromo-4,5-dimethoxyphenyl)methylideneamino]-3-(4-phenoxyphenyl)thiourea
CID 162667887

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-(2,3-dibromo-4,5-dimethoxyphenyl)methylideneamino]-3-[3-(trifluoromethyl)phenyl]thiourea?
The IUPAC name of 1-[(E)-(2,3-dibromo-4,5-dimethoxyphenyl)methylideneamino]-3-[3-(trifluoromethyl)phenyl]thiourea (CID 162643032) is 1-[(E)-(2,3-dibromo-4,5-dimethoxyphenyl)methylideneamino]-3-[3-(trifluoromethyl)phenyl]thiourea.
What is the SMILES notation for 1-[(E)-(2,3-dibromo-4,5-dimethoxyphenyl)methylideneamino]-3-[3-(trifluoromethyl)phenyl]thiourea?
The canonical SMILES for 1-[(E)-(2,3-dibromo-4,5-dimethoxyphenyl)methylideneamino]-3-[3-(trifluoromethyl)phenyl]thiourea is COc1cc(/C=N/NC(=S)Nc2cccc(C(F)(F)F)c2)c(Br)c(Br)c1OC.
What is the InChIKey of 1-[(E)-(2,3-dibromo-4,5-dimethoxyphenyl)methylideneamino]-3-[3-(trifluoromethyl)phenyl]thiourea?
The InChIKey is ZNACGCJKRVAOAB-LIMNOBDPSA-N. The full InChI is InChI=1S/C17H14Br2F3N3O2S/c1-26-12-6-9(13(18)14(19)15(12)27-2)8-23-25-16(28)24-11-5-3-4-10(7-11)17(20,21)22/h3-8H,1-2H3,(H2,24,25,28)/b23-8+.
What are the key properties of 1-[(E)-(2,3-dibromo-4,5-dimethoxyphenyl)methylideneamino]-3-[3-(trifluoromethyl)phenyl]thiourea?
1-[(E)-(2,3-dibromo-4,5-dimethoxyphenyl)methylideneamino]-3-[3-(trifluoromethyl)phenyl]thiourea has a molecular weight of 541.19 g/mol, XLogP of 5.57, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-(2,3-dibromo-4,5-dimethoxyphenyl)methylideneamino]-3-[3-(trifluoromethyl)phenyl]thiourea is sourced from PubChem (CID 162643032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).