[(E)-[(3-bromophenyl)-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]methylidene]amino]thiourea

C20H26BrN3OSSi — CID 52947170

IUPAC[(E)-[(3-bromophenyl)-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]methylidene]amino]thiourea
SMILESCC(C)(C)[Si](C)(C)Oc1cccc(/C(=N\NC(N)=S)c2cccc(Br)c2)c1
InChIInChI=1S/C20H26BrN3OSSi/c1-20(2,3)27(4,5)25-17-11-7-9-15(13-17)18(23-24-19(22)26)14-8-6-10-16(21)12-14/h6-13H,1-5H3,(H3,22,24,26)/b23-18-
InChIKeyMLYGCIOQVXWABG-NKFKGCMQSA-N
MW464.51 g/mol
LogP5.42
Rot. Bonds5

About [(E)-[(3-bromophenyl)-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]methylidene]amino]thiourea

[(E)-[(3-bromophenyl)-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]methylidene]amino]thiourea (PubChem CID 52947170) has the molecular formula C20H26BrN3OSSi and a molecular weight of 464.51 g/mol. Its IUPAC name is [(E)-[(3-bromophenyl)-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]methylidene]amino]thiourea.

Molecular Properties

Compound Name[(E)-[(3-bromophenyl)-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]methylidene]amino]thiourea
PubChem CID52947170
Molecular FormulaC20H26BrN3OSSi
Molecular Weight464.51 g/mol
Exact Mass463.07
IUPAC Name[(E)-[(3-bromophenyl)-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]methylidene]amino]thiourea
SMILESCC(C)(C)[Si](C)(C)Oc1cccc(/C(=N\NC(N)=S)c2cccc(Br)c2)c1
InChIInChI=1S/C20H26BrN3OSSi/c1-20(2,3)27(4,5)25-17-11-7-9-15(13-17)18(23-24-19(22)26)14-8-6-10-16(21)12-14/h6-13H,1-5H3,(H3,22,24,26)/b23-18-
InChIKeyMLYGCIOQVXWABG-NKFKGCMQSA-N
XLogP5.42
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.51
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'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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Frequently Asked Questions

What is the IUPAC name of [(E)-[(3-bromophenyl)-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]methylidene]amino]thiourea?
The IUPAC name of [(E)-[(3-bromophenyl)-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]methylidene]amino]thiourea (CID 52947170) is [(E)-[(3-bromophenyl)-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]methylidene]amino]thiourea.
What is the SMILES notation for [(E)-[(3-bromophenyl)-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]methylidene]amino]thiourea?
The canonical SMILES for [(E)-[(3-bromophenyl)-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]methylidene]amino]thiourea is CC(C)(C)[Si](C)(C)Oc1cccc(/C(=N\NC(N)=S)c2cccc(Br)c2)c1.
What is the InChIKey of [(E)-[(3-bromophenyl)-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]methylidene]amino]thiourea?
The InChIKey is MLYGCIOQVXWABG-NKFKGCMQSA-N. The full InChI is InChI=1S/C20H26BrN3OSSi/c1-20(2,3)27(4,5)25-17-11-7-9-15(13-17)18(23-24-19(22)26)14-8-6-10-16(21)12-14/h6-13H,1-5H3,(H3,22,24,26)/b23-18-.
What are the key properties of [(E)-[(3-bromophenyl)-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]methylidene]amino]thiourea?
[(E)-[(3-bromophenyl)-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]methylidene]amino]thiourea has a molecular weight of 464.51 g/mol, XLogP of 5.42, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[(3-bromophenyl)-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]methylidene]amino]thiourea is sourced from PubChem (CID 52947170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).