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

C9H8N4O2S — CID 135779483

IUPAC4-[(5-amino-1,2,4-thiadiazol-3-yl)iminomethyl]benzene-1,2-diol
SMILESNc1nc(N=Cc2ccc(O)c(O)c2)ns1
InChIInChI=1S/C9H8N4O2S/c10-8-12-9(13-16-8)11-4-5-1-2-6(14)7(15)3-5/h1-4,14-15H,(H2,10,12,13)
InChIKeyKVFNGPAWFFQTIO-UHFFFAOYSA-N
MW236.26 g/mol
LogP1.28
Rot. Bonds2

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

4-[(5-amino-1,2,4-thiadiazol-3-yl)iminomethyl]benzene-1,2-diol (PubChem CID 135779483) has the molecular formula C9H8N4O2S and a molecular weight of 236.26 g/mol. Its IUPAC name is 4-[(5-amino-1,2,4-thiadiazol-3-yl)iminomethyl]benzene-1,2-diol.

Molecular Properties

Compound Name4-[(5-amino-1,2,4-thiadiazol-3-yl)iminomethyl]benzene-1,2-diol
PubChem CID135779483
Molecular FormulaC9H8N4O2S
Molecular Weight236.26 g/mol
Exact Mass236.04
IUPAC Name4-[(5-amino-1,2,4-thiadiazol-3-yl)iminomethyl]benzene-1,2-diol
SMILESNc1nc(N=Cc2ccc(O)c(O)c2)ns1
InChIInChI=1S/C9H8N4O2S/c10-8-12-9(13-16-8)11-4-5-1-2-6(14)7(15)3-5/h1-4,14-15H,(H2,10,12,13)
InChIKeyKVFNGPAWFFQTIO-UHFFFAOYSA-N
XLogP1.28
TPSA104.62 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.26
LogP ≤ 51.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4-(pyrimidin-2-yliminomethyl)benzene-1,2-diol
CID 3473364
4-[(3,4-dichlorophenyl)iminomethyl]benzene-1,2-diol
CID 681130
4-[(E)-1H-1,2,4-triazol-5-yliminomethyl]benzene-1,2-diol
CID 135699033
2-[(3,4-dihydroxyphenyl)methylideneamino]-4H-1,3,4-thiadiazin-5-one
CID 676702
4-amino-N'-[(3,4-dihydroxyphenyl)methylideneamino]-1,2,5-oxadiazole-3-carboximidamide
CID 135601214
4-[[(4-amino-5-methyl-1,2,4-triazol-3-yl)hydrazinylidene]methyl]benzene-1,2-diol
CID 4175355
2-[(3,4-dihydroxyphenyl)methylideneamino]benzamide
CID 708103
4-[(2,5-dimethylphenyl)iminomethyl]benzene-1,2-diol
CID 780515
2-amino-1-[(3,4-dihydroxyphenyl)methylideneamino]guanidine;hydrochloride
CID 162326957
4-[(E)-methoxyiminomethyl]benzene-1,2-diol
CID 135443391
4-[(E)-(methylhydrazinylidene)methyl]benzene-1,2-diol
CID 136786728
[(Z)-(3,4-dihydroxyphenyl)methylideneamino]-trimethylazanium
CID 135485458

Frequently Asked Questions

What is the IUPAC name of 4-[(5-amino-1,2,4-thiadiazol-3-yl)iminomethyl]benzene-1,2-diol?
The IUPAC name of 4-[(5-amino-1,2,4-thiadiazol-3-yl)iminomethyl]benzene-1,2-diol (CID 135779483) is 4-[(5-amino-1,2,4-thiadiazol-3-yl)iminomethyl]benzene-1,2-diol.
What is the SMILES notation for 4-[(5-amino-1,2,4-thiadiazol-3-yl)iminomethyl]benzene-1,2-diol?
The canonical SMILES for 4-[(5-amino-1,2,4-thiadiazol-3-yl)iminomethyl]benzene-1,2-diol is Nc1nc(N=Cc2ccc(O)c(O)c2)ns1.
What is the InChIKey of 4-[(5-amino-1,2,4-thiadiazol-3-yl)iminomethyl]benzene-1,2-diol?
The InChIKey is KVFNGPAWFFQTIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N4O2S/c10-8-12-9(13-16-8)11-4-5-1-2-6(14)7(15)3-5/h1-4,14-15H,(H2,10,12,13).
What are the key properties of 4-[(5-amino-1,2,4-thiadiazol-3-yl)iminomethyl]benzene-1,2-diol?
4-[(5-amino-1,2,4-thiadiazol-3-yl)iminomethyl]benzene-1,2-diol has a molecular weight of 236.26 g/mol, XLogP of 1.28, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-amino-1,2,4-thiadiazol-3-yl)iminomethyl]benzene-1,2-diol is sourced from PubChem (CID 135779483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).