N-(4-methylphenyl)sulfanyl-3-(3-nitrophenyl)-1,2,4-thiadiazol-5-amine

C15H12N4O2S2 — CID 88568521

IUPACN-(4-methylphenyl)sulfanyl-3-(3-nitrophenyl)-1,2,4-thiadiazol-5-amine
SMILESCc1ccc(SNc2nc(-c3cccc([N+](=O)[O-])c3)ns2)cc1
InChIInChI=1S/C15H12N4O2S2/c1-10-5-7-13(8-6-10)22-18-15-16-14(17-23-15)11-3-2-4-12(9-11)19(20)21/h2-9H,1H3,(H,16,17,18)
InChIKeyMOIJZVYJYDKTCQ-UHFFFAOYSA-N
MW344.42 g/mol
LogP4.54
Rot. Bonds5

About N-(4-methylphenyl)sulfanyl-3-(3-nitrophenyl)-1,2,4-thiadiazol-5-amine

N-(4-methylphenyl)sulfanyl-3-(3-nitrophenyl)-1,2,4-thiadiazol-5-amine (PubChem CID 88568521) has the molecular formula C15H12N4O2S2 and a molecular weight of 344.42 g/mol. Its IUPAC name is N-(4-methylphenyl)sulfanyl-3-(3-nitrophenyl)-1,2,4-thiadiazol-5-amine.

Molecular Properties

Compound NameN-(4-methylphenyl)sulfanyl-3-(3-nitrophenyl)-1,2,4-thiadiazol-5-amine
PubChem CID88568521
Molecular FormulaC15H12N4O2S2
Molecular Weight344.42 g/mol
Exact Mass344.04
IUPAC NameN-(4-methylphenyl)sulfanyl-3-(3-nitrophenyl)-1,2,4-thiadiazol-5-amine
SMILESCc1ccc(SNc2nc(-c3cccc([N+](=O)[O-])c3)ns2)cc1
InChIInChI=1S/C15H12N4O2S2/c1-10-5-7-13(8-6-10)22-18-15-16-14(17-23-15)11-3-2-4-12(9-11)19(20)21/h2-9H,1H3,(H,16,17,18)
InChIKeyMOIJZVYJYDKTCQ-UHFFFAOYSA-N
XLogP4.54
TPSA80.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.42
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-(4-methylphenyl)sulfanyl-3-(3-nitrophenyl)-1,2,4-thiadiazol-5-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-(4-methylphenyl)-3-(3-nitrophenyl)-1,2,4-oxadiazole
CID 877489
2-(4-methylphenyl)sulfanyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]propanamide
CID 23743450
(2S)-2-(4-methylphenyl)sulfanyl-N-[5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]propanamide
CID 7121144
2-(4-methylphenyl)-5-(3-nitrophenyl)-1,3,4-oxadiazole
CID 785031
2-(4-methylphenyl)sulfanyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]acetamide
CID 7254516
2,6-dimethyl-4-(3-nitrophenyl)pyridine
CID 3016152
4-(6-methyl-1,3-benzothiazol-2-yl)-N-(3-nitrophenyl)sulfanylaniline
CID 166934701
3-(4-nitrophenyl)-N-propan-2-yl-1,2,4-thiadiazol-5-amine
CID 65268596
1,4-dimethyl-2-(3-nitrophenyl)imidazole
CID 174565698
4-chloro-6-ethyl-5-methyl-2-(3-nitrophenyl)pyrimidine
CID 63548439
4-(4-methylphenyl)-3,5-bis(3-nitrophenyl)-1,2,4-triazole
CID 135062809
4-ethylsulfanyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]benzamide
CID 7295253

Frequently Asked Questions

What is the IUPAC name of N-(4-methylphenyl)sulfanyl-3-(3-nitrophenyl)-1,2,4-thiadiazol-5-amine?
The IUPAC name of N-(4-methylphenyl)sulfanyl-3-(3-nitrophenyl)-1,2,4-thiadiazol-5-amine (CID 88568521) is N-(4-methylphenyl)sulfanyl-3-(3-nitrophenyl)-1,2,4-thiadiazol-5-amine.
What is the SMILES notation for N-(4-methylphenyl)sulfanyl-3-(3-nitrophenyl)-1,2,4-thiadiazol-5-amine?
The canonical SMILES for N-(4-methylphenyl)sulfanyl-3-(3-nitrophenyl)-1,2,4-thiadiazol-5-amine is Cc1ccc(SNc2nc(-c3cccc([N+](=O)[O-])c3)ns2)cc1.
What is the InChIKey of N-(4-methylphenyl)sulfanyl-3-(3-nitrophenyl)-1,2,4-thiadiazol-5-amine?
The InChIKey is MOIJZVYJYDKTCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N4O2S2/c1-10-5-7-13(8-6-10)22-18-15-16-14(17-23-15)11-3-2-4-12(9-11)19(20)21/h2-9H,1H3,(H,16,17,18).
What are the key properties of N-(4-methylphenyl)sulfanyl-3-(3-nitrophenyl)-1,2,4-thiadiazol-5-amine?
N-(4-methylphenyl)sulfanyl-3-(3-nitrophenyl)-1,2,4-thiadiazol-5-amine has a molecular weight of 344.42 g/mol, XLogP of 4.54, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylphenyl)sulfanyl-3-(3-nitrophenyl)-1,2,4-thiadiazol-5-amine is sourced from PubChem (CID 88568521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).