4-[5-[(propan-2-ylamino)methyl]-1,3,4-thiadiazol-2-yl]benzene-1,2-diol

C12H15N3O2S — CID 136885727

IUPAC4-[5-[(propan-2-ylamino)methyl]-1,3,4-thiadiazol-2-yl]benzene-1,2-diol
SMILESCC(C)NCc1nnc(-c2ccc(O)c(O)c2)s1
InChIInChI=1S/C12H15N3O2S/c1-7(2)13-6-11-14-15-12(18-11)8-3-4-9(16)10(17)5-8/h3-5,7,13,16-17H,6H2,1-2H3
InChIKeyLTUBAOZOAWBQMH-UHFFFAOYSA-N
MW265.34 g/mol
LogP2.11
Rot. Bonds4

About 4-[5-[(propan-2-ylamino)methyl]-1,3,4-thiadiazol-2-yl]benzene-1,2-diol

4-[5-[(propan-2-ylamino)methyl]-1,3,4-thiadiazol-2-yl]benzene-1,2-diol (PubChem CID 136885727) has the molecular formula C12H15N3O2S and a molecular weight of 265.34 g/mol. Its IUPAC name is 4-[5-[(propan-2-ylamino)methyl]-1,3,4-thiadiazol-2-yl]benzene-1,2-diol.

Molecular Properties

Compound Name4-[5-[(propan-2-ylamino)methyl]-1,3,4-thiadiazol-2-yl]benzene-1,2-diol
PubChem CID136885727
Molecular FormulaC12H15N3O2S
Molecular Weight265.34 g/mol
Exact Mass265.09
IUPAC Name4-[5-[(propan-2-ylamino)methyl]-1,3,4-thiadiazol-2-yl]benzene-1,2-diol
SMILESCC(C)NCc1nnc(-c2ccc(O)c(O)c2)s1
InChIInChI=1S/C12H15N3O2S/c1-7(2)13-6-11-14-15-12(18-11)8-3-4-9(16)10(17)5-8/h3-5,7,13,16-17H,6H2,1-2H3
InChIKeyLTUBAOZOAWBQMH-UHFFFAOYSA-N
XLogP2.11
TPSA78.27 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.34
LogP ≤ 52.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

4-[5-(methylaminomethyl)-1,3,4-thiadiazol-2-yl]benzene-1,2-diol
CID 136885725
5-[5-[(tert-butylamino)methyl]-1,3,4-thiadiazol-2-yl]-2-methoxyphenol
CID 79732958
4-[5-[3-(cyclopropylamino)propyl]-1,3,4-thiadiazol-2-yl]benzene-1,2-diol
CID 136885721
N-[[5-(2,3,4-trifluorophenyl)-1,3,4-thiadiazol-2-yl]methyl]propan-2-amine
CID 79756401
N-[[5-(4-chloro-2,5-difluorophenyl)-1,3,4-thiadiazol-2-yl]methyl]propan-2-amine
CID 82774572
N-[[5-(3-chloro-4-pyridinyl)-1,3,4-thiadiazol-2-yl]methyl]propan-2-amine
CID 66474509
N-[[5-(2-bromo-6-fluorophenyl)-1,3,4-thiadiazol-2-yl]methyl]propan-2-amine
CID 114561266
N-[[5-(3-chloro-2-fluorophenyl)-1,3,4-thiadiazol-2-yl]methyl]propan-2-amine
CID 81263084
5-[5-(2-aminoethyl)-1,3,4-thiadiazol-2-yl]-2-methoxyphenol
CID 79732174
5-(5-methyl-1,3,4-thiadiazol-2-yl)-2-propan-2-ylphenol
CID 154598811
5-[5-[2-(tert-butylamino)ethyl]-1,3,4-thiadiazol-2-yl]-2-methoxyphenol
CID 79735637
[5-(4-hydroxyphenyl)-1,3,4-thiadiazol-2-yl]methylcarbamic acid
CID 136641585

Frequently Asked Questions

What is the IUPAC name of 4-[5-[(propan-2-ylamino)methyl]-1,3,4-thiadiazol-2-yl]benzene-1,2-diol?
The IUPAC name of 4-[5-[(propan-2-ylamino)methyl]-1,3,4-thiadiazol-2-yl]benzene-1,2-diol (CID 136885727) is 4-[5-[(propan-2-ylamino)methyl]-1,3,4-thiadiazol-2-yl]benzene-1,2-diol.
What is the SMILES notation for 4-[5-[(propan-2-ylamino)methyl]-1,3,4-thiadiazol-2-yl]benzene-1,2-diol?
The canonical SMILES for 4-[5-[(propan-2-ylamino)methyl]-1,3,4-thiadiazol-2-yl]benzene-1,2-diol is CC(C)NCc1nnc(-c2ccc(O)c(O)c2)s1.
What is the InChIKey of 4-[5-[(propan-2-ylamino)methyl]-1,3,4-thiadiazol-2-yl]benzene-1,2-diol?
The InChIKey is LTUBAOZOAWBQMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O2S/c1-7(2)13-6-11-14-15-12(18-11)8-3-4-9(16)10(17)5-8/h3-5,7,13,16-17H,6H2,1-2H3.
What are the key properties of 4-[5-[(propan-2-ylamino)methyl]-1,3,4-thiadiazol-2-yl]benzene-1,2-diol?
4-[5-[(propan-2-ylamino)methyl]-1,3,4-thiadiazol-2-yl]benzene-1,2-diol has a molecular weight of 265.34 g/mol, XLogP of 2.11, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(propan-2-ylamino)methyl]-1,3,4-thiadiazol-2-yl]benzene-1,2-diol is sourced from PubChem (CID 136885727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).