1-[(2S)-2-bicyclo[2.2.1]hept-5-enyl]-3-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]thiourea

C15H15Br2N3OS — CID 135520604

IUPAC1-[(2S)-2-bicyclo[2.2.1]hept-5-enyl]-3-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]thiourea
SMILESOc1c(Br)cc(Br)cc1/C=N/NC(=S)N[C@H]1CC2C=CC1C2
InChIInChI=1S/C15H15Br2N3OS/c16-11-5-10(14(21)12(17)6-11)7-18-20-15(22)19-13-4-8-1-2-9(13)3-8/h1-2,5-9,13,21H,3-4H2,(H2,19,20,22)/b18-7+/t8?,9?,13-/m0/s1
InChIKeyTZDQUZYIATYIIL-HPWKYORPSA-N
MW445.18 g/mol
LogP3.68
Rot. Bonds3

About 1-[(2S)-2-bicyclo[2.2.1]hept-5-enyl]-3-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]thiourea

1-[(2S)-2-bicyclo[2.2.1]hept-5-enyl]-3-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]thiourea (PubChem CID 135520604) has the molecular formula C15H15Br2N3OS and a molecular weight of 445.18 g/mol. Its IUPAC name is 1-[(2S)-2-bicyclo[2.2.1]hept-5-enyl]-3-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]thiourea.

Molecular Properties

Compound Name1-[(2S)-2-bicyclo[2.2.1]hept-5-enyl]-3-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]thiourea
PubChem CID135520604
Molecular FormulaC15H15Br2N3OS
Molecular Weight445.18 g/mol
Exact Mass442.93
IUPAC Name1-[(2S)-2-bicyclo[2.2.1]hept-5-enyl]-3-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]thiourea
SMILESOc1c(Br)cc(Br)cc1/C=N/NC(=S)N[C@H]1CC2C=CC1C2
InChIInChI=1S/C15H15Br2N3OS/c16-11-5-10(14(21)12(17)6-11)7-18-20-15(22)19-13-4-8-1-2-9(13)3-8/h1-2,5-9,13,21H,3-4H2,(H2,19,20,22)/b18-7+/t8?,9?,13-/m0/s1
InChIKeyTZDQUZYIATYIIL-HPWKYORPSA-N
XLogP3.68
TPSA56.65 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.18
LogP ≤ 53.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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

N-bicyclo[2.2.1]hept-5-en-2-yl-2-[(2-hydroxyphenyl)methylene]-1-hydrazinecarbothioamide
CID 135488769
2-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylidene]-N-methyl-1-hydrazinecarbothioamide
CID 135517193
Hydrazinecarbothioamide, N-bicyclo[2.2.1]hept-5-en-2-yl-2-[(2-hydroxyphenyl)methylene]-
CID 2803708
1-[[(E)-(3-bromo-6-keto-cyclohexa-2,4-dien-1-ylidene)methyl]amino]-3-phenethyl-thiourea
CID 135676314
1-(2-bicyclo[2.2.1]heptanyl)-3-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]thiourea
CID 135533444
1-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-propan-2-ylthiourea
CID 135521615
5-Bromo-2-hydroxybenzaldehyde N-ethylthiosemicarbazone
CID 135589255
1-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-methylthiourea
CID 135533445
1-(2-bicyclo[2.2.1]hept-5-enyl)-3-[(Z)-(2-hydroxyphenyl)methylideneamino]thiourea
CID 136952856
1-[(3-Bromo-6-oxo-1-cyclohexa-2,4-dienylidene)methylamino]-3-(2-phenylethyl)thiourea
CID 2357399
1-[(Z)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-methylthiourea
CID 135667284
2-(5-Bromo-2-hydroxybenzylidene)-N-(prop-2-en-1-yl)hydrazinecarbothioamide
CID 2792568

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-bicyclo[2.2.1]hept-5-enyl]-3-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]thiourea?
The IUPAC name of 1-[(2S)-2-bicyclo[2.2.1]hept-5-enyl]-3-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]thiourea (CID 135520604) is 1-[(2S)-2-bicyclo[2.2.1]hept-5-enyl]-3-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]thiourea.
What is the SMILES notation for 1-[(2S)-2-bicyclo[2.2.1]hept-5-enyl]-3-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]thiourea?
The canonical SMILES for 1-[(2S)-2-bicyclo[2.2.1]hept-5-enyl]-3-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]thiourea is Oc1c(Br)cc(Br)cc1/C=N/NC(=S)N[C@H]1CC2C=CC1C2.
What is the InChIKey of 1-[(2S)-2-bicyclo[2.2.1]hept-5-enyl]-3-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]thiourea?
The InChIKey is TZDQUZYIATYIIL-HPWKYORPSA-N. The full InChI is InChI=1S/C15H15Br2N3OS/c16-11-5-10(14(21)12(17)6-11)7-18-20-15(22)19-13-4-8-1-2-9(13)3-8/h1-2,5-9,13,21H,3-4H2,(H2,19,20,22)/b18-7+/t8?,9?,13-/m0/s1.
What are the key properties of 1-[(2S)-2-bicyclo[2.2.1]hept-5-enyl]-3-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]thiourea?
1-[(2S)-2-bicyclo[2.2.1]hept-5-enyl]-3-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]thiourea has a molecular weight of 445.18 g/mol, XLogP of 3.68, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-bicyclo[2.2.1]hept-5-enyl]-3-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]thiourea is sourced from PubChem (CID 135520604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).