[(Z)-[[3-bromo-5-[tert-butyl(dimethyl)silyl]oxyphenyl]-(3-bromophenyl)methylidene]amino]thiourea

C20H25Br2N3OSSi — CID 52943307

IUPAC[(Z)-[[3-bromo-5-[tert-butyl(dimethyl)silyl]oxyphenyl]-(3-bromophenyl)methylidene]amino]thiourea
SMILESCC(C)(C)[Si](C)(C)Oc1cc(Br)cc(/C(=N\NC(N)=S)c2cccc(Br)c2)c1
InChIInChI=1S/C20H25Br2N3OSSi/c1-20(2,3)28(4,5)26-17-11-14(10-16(22)12-17)18(24-25-19(23)27)13-7-6-8-15(21)9-13/h6-12H,1-5H3,(H3,23,25,27)/b24-18-
InChIKeyZXEGBMMMBHALFV-MOHJPFBDSA-N
MW543.40 g/mol
LogP6.18
Rot. Bonds5

About [(Z)-[[3-bromo-5-[tert-butyl(dimethyl)silyl]oxyphenyl]-(3-bromophenyl)methylidene]amino]thiourea

[(Z)-[[3-bromo-5-[tert-butyl(dimethyl)silyl]oxyphenyl]-(3-bromophenyl)methylidene]amino]thiourea (PubChem CID 52943307) has the molecular formula C20H25Br2N3OSSi and a molecular weight of 543.40 g/mol. Its IUPAC name is [(Z)-[[3-bromo-5-[tert-butyl(dimethyl)silyl]oxyphenyl]-(3-bromophenyl)methylidene]amino]thiourea.

Molecular Properties

Compound Name[(Z)-[[3-bromo-5-[tert-butyl(dimethyl)silyl]oxyphenyl]-(3-bromophenyl)methylidene]amino]thiourea
PubChem CID52943307
Molecular FormulaC20H25Br2N3OSSi
Molecular Weight543.40 g/mol
Exact Mass540.99
IUPAC Name[(Z)-[[3-bromo-5-[tert-butyl(dimethyl)silyl]oxyphenyl]-(3-bromophenyl)methylidene]amino]thiourea
SMILESCC(C)(C)[Si](C)(C)Oc1cc(Br)cc(/C(=N\NC(N)=S)c2cccc(Br)c2)c1
InChIInChI=1S/C20H25Br2N3OSSi/c1-20(2,3)28(4,5)26-17-11-14(10-16(22)12-17)18(24-25-19(23)27)13-7-6-8-15(21)9-13/h6-12H,1-5H3,(H3,23,25,27)/b24-18-
InChIKeyZXEGBMMMBHALFV-MOHJPFBDSA-N
XLogP6.18
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.40
LogP ≤ 56.18
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 [(Z)-[[3-bromo-5-[tert-butyl(dimethyl)silyl]oxyphenyl]-(3-bromophenyl)methylidene]amino]thiourea?
The IUPAC name of [(Z)-[[3-bromo-5-[tert-butyl(dimethyl)silyl]oxyphenyl]-(3-bromophenyl)methylidene]amino]thiourea (CID 52943307) is [(Z)-[[3-bromo-5-[tert-butyl(dimethyl)silyl]oxyphenyl]-(3-bromophenyl)methylidene]amino]thiourea.
What is the SMILES notation for [(Z)-[[3-bromo-5-[tert-butyl(dimethyl)silyl]oxyphenyl]-(3-bromophenyl)methylidene]amino]thiourea?
The canonical SMILES for [(Z)-[[3-bromo-5-[tert-butyl(dimethyl)silyl]oxyphenyl]-(3-bromophenyl)methylidene]amino]thiourea is CC(C)(C)[Si](C)(C)Oc1cc(Br)cc(/C(=N\NC(N)=S)c2cccc(Br)c2)c1.
What is the InChIKey of [(Z)-[[3-bromo-5-[tert-butyl(dimethyl)silyl]oxyphenyl]-(3-bromophenyl)methylidene]amino]thiourea?
The InChIKey is ZXEGBMMMBHALFV-MOHJPFBDSA-N. The full InChI is InChI=1S/C20H25Br2N3OSSi/c1-20(2,3)28(4,5)26-17-11-14(10-16(22)12-17)18(24-25-19(23)27)13-7-6-8-15(21)9-13/h6-12H,1-5H3,(H3,23,25,27)/b24-18-.
What are the key properties of [(Z)-[[3-bromo-5-[tert-butyl(dimethyl)silyl]oxyphenyl]-(3-bromophenyl)methylidene]amino]thiourea?
[(Z)-[[3-bromo-5-[tert-butyl(dimethyl)silyl]oxyphenyl]-(3-bromophenyl)methylidene]amino]thiourea has a molecular weight of 543.40 g/mol, XLogP of 6.18, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[[3-bromo-5-[tert-butyl(dimethyl)silyl]oxyphenyl]-(3-bromophenyl)methylidene]amino]thiourea is sourced from PubChem (CID 52943307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).