2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)-1,2,4-thiadiazol-5-yl]guanidine;hydrochloride

C17H26ClN5OS — CID 135852991

IUPAC2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)-1,2,4-thiadiazol-5-yl]guanidine;hydrochloride
SMILESCC(C)(C)c1cc(-c2nsc(N=C(N)N)n2)cc(C(C)(C)C)c1O.Cl
InChIInChI=1S/C17H25N5OS.ClH/c1-16(2,3)10-7-9(8-11(12(10)23)17(4,5)6)13-20-15(24-22-13)21-14(18)19;/h7-8,23H,1-6H3,(H4,18,19,20,21,22);1H
InChIKeyZWZGOKXYHPOVHA-UHFFFAOYSA-N
MW383.95 g/mol
LogP3.83
Rot. Bonds2

About 2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)-1,2,4-thiadiazol-5-yl]guanidine;hydrochloride

2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)-1,2,4-thiadiazol-5-yl]guanidine;hydrochloride (PubChem CID 135852991) has the molecular formula C17H26ClN5OS and a molecular weight of 383.95 g/mol. Its IUPAC name is 2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)-1,2,4-thiadiazol-5-yl]guanidine;hydrochloride.

Molecular Properties

Compound Name2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)-1,2,4-thiadiazol-5-yl]guanidine;hydrochloride
PubChem CID135852991
Molecular FormulaC17H26ClN5OS
Molecular Weight383.95 g/mol
Exact Mass383.15
IUPAC Name2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)-1,2,4-thiadiazol-5-yl]guanidine;hydrochloride
SMILESCC(C)(C)c1cc(-c2nsc(N=C(N)N)n2)cc(C(C)(C)C)c1O.Cl
InChIInChI=1S/C17H25N5OS.ClH/c1-16(2,3)10-7-9(8-11(12(10)23)17(4,5)6)13-20-15(24-22-13)21-14(18)19;/h7-8,23H,1-6H3,(H4,18,19,20,21,22);1H
InChIKeyZWZGOKXYHPOVHA-UHFFFAOYSA-N
XLogP3.83
TPSA110.41 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.95
LogP ≤ 53.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)-1,2,4-thiadiazol-5-yl]guanidine;hydrochloride 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 2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)-1,2,4-thiadiazol-5-yl]guanidine;hydrochloride?
The IUPAC name of 2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)-1,2,4-thiadiazol-5-yl]guanidine;hydrochloride (CID 135852991) is 2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)-1,2,4-thiadiazol-5-yl]guanidine;hydrochloride.
What is the SMILES notation for 2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)-1,2,4-thiadiazol-5-yl]guanidine;hydrochloride?
The canonical SMILES for 2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)-1,2,4-thiadiazol-5-yl]guanidine;hydrochloride is CC(C)(C)c1cc(-c2nsc(N=C(N)N)n2)cc(C(C)(C)C)c1O.Cl.
What is the InChIKey of 2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)-1,2,4-thiadiazol-5-yl]guanidine;hydrochloride?
The InChIKey is ZWZGOKXYHPOVHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N5OS.ClH/c1-16(2,3)10-7-9(8-11(12(10)23)17(4,5)6)13-20-15(24-22-13)21-14(18)19;/h7-8,23H,1-6H3,(H4,18,19,20,21,22);1H.
What are the key properties of 2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)-1,2,4-thiadiazol-5-yl]guanidine;hydrochloride?
2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)-1,2,4-thiadiazol-5-yl]guanidine;hydrochloride has a molecular weight of 383.95 g/mol, XLogP of 3.83, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)-1,2,4-thiadiazol-5-yl]guanidine;hydrochloride is sourced from PubChem (CID 135852991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).