4-[5-(methylaminomethyl)-1,3,4-thiadiazol-2-yl]benzene-1,2-diol

C10H11N3O2S — CID 136885725

IUPAC4-[5-(methylaminomethyl)-1,3,4-thiadiazol-2-yl]benzene-1,2-diol
SMILESCNCc1nnc(-c2ccc(O)c(O)c2)s1
InChIInChI=1S/C10H11N3O2S/c1-11-5-9-12-13-10(16-9)6-2-3-7(14)8(15)4-6/h2-4,11,14-15H,5H2,1H3
InChIKeyGWDLAOUXSQDWOU-UHFFFAOYSA-N
MW237.28 g/mol
LogP1.34
Rot. Bonds3

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

4-[5-(methylaminomethyl)-1,3,4-thiadiazol-2-yl]benzene-1,2-diol (PubChem CID 136885725) has the molecular formula C10H11N3O2S and a molecular weight of 237.28 g/mol. Its IUPAC name is 4-[5-(methylaminomethyl)-1,3,4-thiadiazol-2-yl]benzene-1,2-diol.

Molecular Properties

Compound Name4-[5-(methylaminomethyl)-1,3,4-thiadiazol-2-yl]benzene-1,2-diol
PubChem CID136885725
Molecular FormulaC10H11N3O2S
Molecular Weight237.28 g/mol
Exact Mass237.06
IUPAC Name4-[5-(methylaminomethyl)-1,3,4-thiadiazol-2-yl]benzene-1,2-diol
SMILESCNCc1nnc(-c2ccc(O)c(O)c2)s1
InChIInChI=1S/C10H11N3O2S/c1-11-5-9-12-13-10(16-9)6-2-3-7(14)8(15)4-6/h2-4,11,14-15H,5H2,1H3
InChIKeyGWDLAOUXSQDWOU-UHFFFAOYSA-N
XLogP1.34
TPSA78.27 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.28
LogP ≤ 51.34
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-[(propan-2-ylamino)methyl]-1,3,4-thiadiazol-2-yl]benzene-1,2-diol
CID 136885727
5-[5-[(tert-butylamino)methyl]-1,3,4-thiadiazol-2-yl]-2-methoxyphenol
CID 79732958
4-[4-ethyl-5-(methylaminomethyl)-1,3-thiazol-2-yl]benzene-1,2-diol
CID 136889255
4-[5-[3-(cyclopropylamino)propyl]-1,3,4-thiadiazol-2-yl]benzene-1,2-diol
CID 136885721
1-[5-(5-bromothiophen-3-yl)-1,3,4-thiadiazol-2-yl]-N-methylmethanamine
CID 107966948
1-[5-(2-bromofuran-3-yl)-1,3,4-thiadiazol-2-yl]-N-methylmethanamine
CID 106856382
5-[5-(2-aminoethyl)-1,3,4-thiadiazol-2-yl]-2-methoxyphenol
CID 79732174
5-[5-[2-(tert-butylamino)ethyl]-1,3,4-thiadiazol-2-yl]-2-methoxyphenol
CID 79735637
N-methyl-2-[5-(2-methyl-4-pyridinyl)-1,3,4-thiadiazol-2-yl]ethanamine
CID 106754424
[5-(4-hydroxyphenyl)-1,3,4-thiadiazol-2-yl]methylcarbamic acid
CID 136641585
4-(methylaminomethyl)benzene-1,2-diol
CID 14515287
2-ethyl-5-(5-methyl-1,3,4-thiadiazol-2-yl)phenol
CID 155041147

Frequently Asked Questions

What is the IUPAC name of 4-[5-(methylaminomethyl)-1,3,4-thiadiazol-2-yl]benzene-1,2-diol?
The IUPAC name of 4-[5-(methylaminomethyl)-1,3,4-thiadiazol-2-yl]benzene-1,2-diol (CID 136885725) is 4-[5-(methylaminomethyl)-1,3,4-thiadiazol-2-yl]benzene-1,2-diol.
What is the SMILES notation for 4-[5-(methylaminomethyl)-1,3,4-thiadiazol-2-yl]benzene-1,2-diol?
The canonical SMILES for 4-[5-(methylaminomethyl)-1,3,4-thiadiazol-2-yl]benzene-1,2-diol is CNCc1nnc(-c2ccc(O)c(O)c2)s1.
What is the InChIKey of 4-[5-(methylaminomethyl)-1,3,4-thiadiazol-2-yl]benzene-1,2-diol?
The InChIKey is GWDLAOUXSQDWOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N3O2S/c1-11-5-9-12-13-10(16-9)6-2-3-7(14)8(15)4-6/h2-4,11,14-15H,5H2,1H3.
What are the key properties of 4-[5-(methylaminomethyl)-1,3,4-thiadiazol-2-yl]benzene-1,2-diol?
4-[5-(methylaminomethyl)-1,3,4-thiadiazol-2-yl]benzene-1,2-diol has a molecular weight of 237.28 g/mol, XLogP of 1.34, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(methylaminomethyl)-1,3,4-thiadiazol-2-yl]benzene-1,2-diol is sourced from PubChem (CID 136885725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).