1-tert-butyl-3-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]thiourea

C12H15Br2N3OS — CID 135472967

IUPAC1-tert-butyl-3-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]thiourea
SMILESCC(C)(C)NC(=S)N/N=C/c1cc(Br)c(O)c(Br)c1
InChIInChI=1S/C12H15Br2N3OS/c1-12(2,3)16-11(19)17-15-6-7-4-8(13)10(18)9(14)5-7/h4-6,18H,1-3H3,(H2,16,17,19)/b15-6+
InChIKeyKTCZPVMDPQRDKL-GIDUJCDVSA-N
MW409.15 g/mol
LogP3.51
Rot. Bonds2

About 1-tert-butyl-3-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]thiourea

1-tert-butyl-3-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]thiourea (PubChem CID 135472967) has the molecular formula C12H15Br2N3OS and a molecular weight of 409.15 g/mol. Its IUPAC name is 1-tert-butyl-3-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]thiourea.

Molecular Properties

Compound Name1-tert-butyl-3-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]thiourea
PubChem CID135472967
Molecular FormulaC12H15Br2N3OS
Molecular Weight409.15 g/mol
Exact Mass406.93
IUPAC Name1-tert-butyl-3-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]thiourea
SMILESCC(C)(C)NC(=S)N/N=C/c1cc(Br)c(O)c(Br)c1
InChIInChI=1S/C12H15Br2N3OS/c1-12(2,3)16-11(19)17-15-6-7-4-8(13)10(18)9(14)5-7/h4-6,18H,1-3H3,(H2,16,17,19)/b15-6+
InChIKeyKTCZPVMDPQRDKL-GIDUJCDVSA-N
XLogP3.51
TPSA56.65 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.15
LogP ≤ 53.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', '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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Related Compounds

N1-tetrahydrofuran-2-ylmethyl-2-(3,5-dibromo-4-hydroxybenzylidene)hydrazine-1-carbothioamide
CID 135472968
2-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylidene]-N-methyl-1-hydrazinecarbothioamide
CID 135517193
1-[(E)-(3-bromo-2-hydroxy-5-methylphenyl)methylideneamino]-3-tert-butylthiourea
CID 135445531
1-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-propan-2-ylthiourea
CID 135521615
5-Bromo-2-hydroxybenzaldehyde N-ethylthiosemicarbazone
CID 135589255
Nsc9938
CID 135408771
3,5-Dibromosalicylaldehyde thiosemicarbazone
CID 1286604
1-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-methylthiourea
CID 135533445
4-((1Z,3Z)-4-amino-4-sulfanyl-2,3-diazabuta-1,3-dienyl)-2,6-dibromophenol
CID 135412218
1-tert-butyl-3-[(E)-(4-hydroxyphenyl)methylideneamino]thiourea
CID 135472966
2,6-dibromo-4-[(E)-(dimethylhydrazinylidene)methyl]phenol
CID 135676284
1-Tert-butyl-3-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]thiourea
CID 2725311

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]thiourea?
The IUPAC name of 1-tert-butyl-3-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]thiourea (CID 135472967) is 1-tert-butyl-3-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]thiourea.
What is the SMILES notation for 1-tert-butyl-3-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]thiourea?
The canonical SMILES for 1-tert-butyl-3-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]thiourea is CC(C)(C)NC(=S)N/N=C/c1cc(Br)c(O)c(Br)c1.
What is the InChIKey of 1-tert-butyl-3-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]thiourea?
The InChIKey is KTCZPVMDPQRDKL-GIDUJCDVSA-N. The full InChI is InChI=1S/C12H15Br2N3OS/c1-12(2,3)16-11(19)17-15-6-7-4-8(13)10(18)9(14)5-7/h4-6,18H,1-3H3,(H2,16,17,19)/b15-6+.
What are the key properties of 1-tert-butyl-3-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]thiourea?
1-tert-butyl-3-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]thiourea has a molecular weight of 409.15 g/mol, XLogP of 3.51, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]thiourea is sourced from PubChem (CID 135472967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).