5-(3-methyl-4-nitrophenyl)-1,3,4-thiadiazol-2-amine

C9H8N4O2S — CID 3832219

IUPAC5-(3-methyl-4-nitrophenyl)-1,3,4-thiadiazol-2-amine
SMILESCc1cc(-c2nnc(N)s2)ccc1[N+](=O)[O-]
InChIInChI=1S/C9H8N4O2S/c1-5-4-6(2-3-7(5)13(14)15)8-11-12-9(10)16-8/h2-4H,1H3,(H2,10,12)
InChIKeySMCXICRSFWNKCF-UHFFFAOYSA-N
MW236.26 g/mol
LogP2.00
Rot. Bonds2

About 5-(3-methyl-4-nitrophenyl)-1,3,4-thiadiazol-2-amine

5-(3-methyl-4-nitrophenyl)-1,3,4-thiadiazol-2-amine (PubChem CID 3832219) has the molecular formula C9H8N4O2S and a molecular weight of 236.26 g/mol. Its IUPAC name is 5-(3-methyl-4-nitrophenyl)-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name5-(3-methyl-4-nitrophenyl)-1,3,4-thiadiazol-2-amine
PubChem CID3832219
Molecular FormulaC9H8N4O2S
Molecular Weight236.26 g/mol
Exact Mass236.04
IUPAC Name5-(3-methyl-4-nitrophenyl)-1,3,4-thiadiazol-2-amine
SMILESCc1cc(-c2nnc(N)s2)ccc1[N+](=O)[O-]
InChIInChI=1S/C9H8N4O2S/c1-5-4-6(2-3-7(5)13(14)15)8-11-12-9(10)16-8/h2-4H,1H3,(H2,10,12)
InChIKeySMCXICRSFWNKCF-UHFFFAOYSA-N
XLogP2.00
TPSA94.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.26
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-(4-methoxy-3,5-dimethylphenyl)-1,3,4-thiadiazol-2-amine
CID 67236110
N-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-3-methyl-4-nitrobenzamide
CID 92659592
5,7-difluoro-2-(3-methyl-4-nitrophenyl)-1,3-benzothiazole
CID 10828456
5-(3-fluoro-5-methylphenyl)-1,3,4-thiadiazol-2-amine
CID 79691075
[5-(3-methyl-4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methanamine
CID 62071105
ethyl 2-(3-methyl-4-nitrophenyl)-1,3-thiazole-4-carboxylate
CID 53407355
2-iodo-5-(4-methoxy-3-nitrophenyl)-1,3,4-thiadiazole
CID 63383509
5-methyl-1-(3-methyl-4-nitrophenyl)triazol-4-amine
CID 79508197
5-(3-methyl-4-nitrophenyl)-4-(2-methylpropyl)-1,2-oxazol-3-amine
CID 66200462
4-ethyl-5-(3-methyl-4-nitrophenyl)-1,2-oxazol-3-amine
CID 66198636
[4-ethyl-5-(3-methyl-4-nitrophenyl)-1,2,4-triazol-3-yl]methanamine
CID 112593605
2-(3-methyl-4-nitrophenyl)acetamide
CID 90937348

Frequently Asked Questions

What is the IUPAC name of 5-(3-methyl-4-nitrophenyl)-1,3,4-thiadiazol-2-amine?
The IUPAC name of 5-(3-methyl-4-nitrophenyl)-1,3,4-thiadiazol-2-amine (CID 3832219) is 5-(3-methyl-4-nitrophenyl)-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for 5-(3-methyl-4-nitrophenyl)-1,3,4-thiadiazol-2-amine?
The canonical SMILES for 5-(3-methyl-4-nitrophenyl)-1,3,4-thiadiazol-2-amine is Cc1cc(-c2nnc(N)s2)ccc1[N+](=O)[O-].
What is the InChIKey of 5-(3-methyl-4-nitrophenyl)-1,3,4-thiadiazol-2-amine?
The InChIKey is SMCXICRSFWNKCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N4O2S/c1-5-4-6(2-3-7(5)13(14)15)8-11-12-9(10)16-8/h2-4H,1H3,(H2,10,12).
What are the key properties of 5-(3-methyl-4-nitrophenyl)-1,3,4-thiadiazol-2-amine?
5-(3-methyl-4-nitrophenyl)-1,3,4-thiadiazol-2-amine has a molecular weight of 236.26 g/mol, XLogP of 2.00, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-methyl-4-nitrophenyl)-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 3832219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).