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

C12H15Br2N3OS — CID 2725311

IUPAC1-tert-butyl-3-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]thiourea
SMILESCC(C)(C)NC(=S)NN=Cc1cc(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)
InChIKeyKTCZPVMDPQRDKL-UHFFFAOYSA-N
MW409.15 g/mol
LogP3.51
Rot. Bonds2

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

1-tert-butyl-3-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]thiourea (PubChem CID 2725311) has the molecular formula C12H15Br2N3OS and a molecular weight of 409.15 g/mol. Its IUPAC name is 1-tert-butyl-3-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]thiourea.

Molecular Properties

Compound Name1-tert-butyl-3-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]thiourea
PubChem CID2725311
Molecular FormulaC12H15Br2N3OS
Molecular Weight409.15 g/mol
Exact Mass406.93
IUPAC Name1-tert-butyl-3-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]thiourea
SMILESCC(C)(C)NC(=S)NN=Cc1cc(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)
InChIKeyKTCZPVMDPQRDKL-UHFFFAOYSA-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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]thiourea?
The IUPAC name of 1-tert-butyl-3-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]thiourea (CID 2725311) is 1-tert-butyl-3-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]thiourea.
What is the SMILES notation for 1-tert-butyl-3-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]thiourea?
The canonical SMILES for 1-tert-butyl-3-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]thiourea is CC(C)(C)NC(=S)NN=Cc1cc(Br)c(O)c(Br)c1.
What is the InChIKey of 1-tert-butyl-3-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]thiourea?
The InChIKey is KTCZPVMDPQRDKL-UHFFFAOYSA-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).
What are the key properties of 1-tert-butyl-3-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]thiourea?
1-tert-butyl-3-[(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-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]thiourea is sourced from PubChem (CID 2725311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).