3-(4-nitrophenyl)-N-propan-2-yl-1,2,4-thiadiazol-5-amine

C11H12N4O2S — CID 65268596

IUPAC3-(4-nitrophenyl)-N-propan-2-yl-1,2,4-thiadiazol-5-amine
SMILESCC(C)Nc1nc(-c2ccc([N+](=O)[O-])cc2)ns1
InChIInChI=1S/C11H12N4O2S/c1-7(2)12-11-13-10(14-18-11)8-3-5-9(6-4-8)15(16)17/h3-7H,1-2H3,(H,12,13,14)
InChIKeyBQMROCUKVVQZSE-UHFFFAOYSA-N
MW264.31 g/mol
LogP2.93
Rot. Bonds4

About 3-(4-nitrophenyl)-N-propan-2-yl-1,2,4-thiadiazol-5-amine

3-(4-nitrophenyl)-N-propan-2-yl-1,2,4-thiadiazol-5-amine (PubChem CID 65268596) has the molecular formula C11H12N4O2S and a molecular weight of 264.31 g/mol. Its IUPAC name is 3-(4-nitrophenyl)-N-propan-2-yl-1,2,4-thiadiazol-5-amine.

Molecular Properties

Compound Name3-(4-nitrophenyl)-N-propan-2-yl-1,2,4-thiadiazol-5-amine
PubChem CID65268596
Molecular FormulaC11H12N4O2S
Molecular Weight264.31 g/mol
Exact Mass264.07
IUPAC Name3-(4-nitrophenyl)-N-propan-2-yl-1,2,4-thiadiazol-5-amine
SMILESCC(C)Nc1nc(-c2ccc([N+](=O)[O-])cc2)ns1
InChIInChI=1S/C11H12N4O2S/c1-7(2)12-11-13-10(14-18-11)8-3-5-9(6-4-8)15(16)17/h3-7H,1-2H3,(H,12,13,14)
InChIKeyBQMROCUKVVQZSE-UHFFFAOYSA-N
XLogP2.93
TPSA80.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.31
LogP ≤ 52.93
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

N-cyclopropyl-3-(4-nitrophenyl)-1,2,4-thiadiazol-5-amine
CID 65269004
N-[(4-nitrophenyl)methyl]-3-phenyl-1,2,4-thiadiazol-5-amine
CID 133319644
N-[1-(4-methyl-3-nitrophenyl)ethyl]-3-phenyl-1,2,4-thiadiazol-5-amine
CID 133485585
ethyl 3-(4-nitrophenyl)-1,2,4-thiadiazole-5-carboxylate
CID 23118573
N-(4-methylphenyl)sulfanyl-3-(3-nitrophenyl)-1,2,4-thiadiazol-5-amine
CID 88568521
N-methyl-2-(4-nitrophenyl)-6-propan-2-ylpyrimidin-4-amine
CID 62192522
3,5-bis(4-nitrophenyl)-1,2,4-oxadiazole
CID 596524
CID 162444204
CID 162444204
N-[(2S)-3-methylbutan-2-yl]-4-nitroaniline
CID 28826145
5-(4-methylphenyl)-3-(4-nitrophenyl)-1,2,4-oxadiazole
CID 702917
methyl formate;4-(4-nitrophenyl)-N-propan-2-yl-1,3-oxazol-2-amine
CID 142140953
3-(4-methylphenyl)-5-(4-nitrophenyl)-1H-1,2,4-triazole
CID 135461909

Frequently Asked Questions

What is the IUPAC name of 3-(4-nitrophenyl)-N-propan-2-yl-1,2,4-thiadiazol-5-amine?
The IUPAC name of 3-(4-nitrophenyl)-N-propan-2-yl-1,2,4-thiadiazol-5-amine (CID 65268596) is 3-(4-nitrophenyl)-N-propan-2-yl-1,2,4-thiadiazol-5-amine.
What is the SMILES notation for 3-(4-nitrophenyl)-N-propan-2-yl-1,2,4-thiadiazol-5-amine?
The canonical SMILES for 3-(4-nitrophenyl)-N-propan-2-yl-1,2,4-thiadiazol-5-amine is CC(C)Nc1nc(-c2ccc([N+](=O)[O-])cc2)ns1.
What is the InChIKey of 3-(4-nitrophenyl)-N-propan-2-yl-1,2,4-thiadiazol-5-amine?
The InChIKey is BQMROCUKVVQZSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O2S/c1-7(2)12-11-13-10(14-18-11)8-3-5-9(6-4-8)15(16)17/h3-7H,1-2H3,(H,12,13,14).
What are the key properties of 3-(4-nitrophenyl)-N-propan-2-yl-1,2,4-thiadiazol-5-amine?
3-(4-nitrophenyl)-N-propan-2-yl-1,2,4-thiadiazol-5-amine has a molecular weight of 264.31 g/mol, XLogP of 2.93, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-nitrophenyl)-N-propan-2-yl-1,2,4-thiadiazol-5-amine is sourced from PubChem (CID 65268596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).