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'}

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