3-tert-butyl-N-[(4-nitrophenyl)methyl]-1,2,4-thiadiazol-5-amine

C13H16N4O2S — CID 65271572

IUPAC3-tert-butyl-N-[(4-nitrophenyl)methyl]-1,2,4-thiadiazol-5-amine
SMILESCC(C)(C)c1nsc(NCc2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C13H16N4O2S/c1-13(2,3)11-15-12(20-16-11)14-8-9-4-6-10(7-5-9)17(18)19/h4-7H,8H2,1-3H3,(H,14,15,16)
InChIKeyGCWYHPXJMOQKSE-UHFFFAOYSA-N
MW292.36 g/mol
LogP3.36
Rot. Bonds4

About 3-tert-butyl-N-[(4-nitrophenyl)methyl]-1,2,4-thiadiazol-5-amine

3-tert-butyl-N-[(4-nitrophenyl)methyl]-1,2,4-thiadiazol-5-amine (PubChem CID 65271572) has the molecular formula C13H16N4O2S and a molecular weight of 292.36 g/mol. Its IUPAC name is 3-tert-butyl-N-[(4-nitrophenyl)methyl]-1,2,4-thiadiazol-5-amine.

Molecular Properties

Compound Name3-tert-butyl-N-[(4-nitrophenyl)methyl]-1,2,4-thiadiazol-5-amine
PubChem CID65271572
Molecular FormulaC13H16N4O2S
Molecular Weight292.36 g/mol
Exact Mass292.10
IUPAC Name3-tert-butyl-N-[(4-nitrophenyl)methyl]-1,2,4-thiadiazol-5-amine
SMILESCC(C)(C)c1nsc(NCc2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C13H16N4O2S/c1-13(2,3)11-15-12(20-16-11)14-8-9-4-6-10(7-5-9)17(18)19/h4-7H,8H2,1-3H3,(H,14,15,16)
InChIKeyGCWYHPXJMOQKSE-UHFFFAOYSA-N
XLogP3.36
TPSA80.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 53.36
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-[(4-nitrophenyl)methyl]-3-phenyl-1,2,4-thiadiazol-5-amine
CID 133319644
2,2-dimethyl-N-[(4-nitrophenyl)methyl]propan-1-amine
CID 61167196
3-tert-butyl-N-(1H-pyrazol-5-ylmethyl)-1,2,4-thiadiazol-5-amine
CID 65276376
3-tert-butyl-N-[(2-fluorophenyl)methyl]-1,2,4-thiadiazol-5-amine
CID 65270918
N-[(4-nitrophenyl)methyl]-1,2-benzothiazol-3-amine
CID 171594917
4-methyl-N-[(4-nitrophenyl)methyl]aniline
CID 1132994
N-(4-tert-butyl-1,3-thiazol-2-yl)-2-(4-nitrophenyl)acetamide
CID 42995912
N-[(4-nitrophenyl)methyl]hydroxylamine;hydrochloride
CID 86662371
3-methyl-N-[(4-nitrophenyl)methyl]-1,2,4-oxadiazol-5-amine
CID 75498185
1-(4-methylphenyl)-N-[(4-nitrophenyl)methyl]methanamine;hydrochloride
CID 17332527
tert-butyl 4-[[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]methyl]benzoate
CID 167961911
5-bromo-6-methyl-N-[(4-nitrophenyl)methyl]pyridin-2-amine
CID 103934170

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-N-[(4-nitrophenyl)methyl]-1,2,4-thiadiazol-5-amine?
The IUPAC name of 3-tert-butyl-N-[(4-nitrophenyl)methyl]-1,2,4-thiadiazol-5-amine (CID 65271572) is 3-tert-butyl-N-[(4-nitrophenyl)methyl]-1,2,4-thiadiazol-5-amine.
What is the SMILES notation for 3-tert-butyl-N-[(4-nitrophenyl)methyl]-1,2,4-thiadiazol-5-amine?
The canonical SMILES for 3-tert-butyl-N-[(4-nitrophenyl)methyl]-1,2,4-thiadiazol-5-amine is CC(C)(C)c1nsc(NCc2ccc([N+](=O)[O-])cc2)n1.
What is the InChIKey of 3-tert-butyl-N-[(4-nitrophenyl)methyl]-1,2,4-thiadiazol-5-amine?
The InChIKey is GCWYHPXJMOQKSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O2S/c1-13(2,3)11-15-12(20-16-11)14-8-9-4-6-10(7-5-9)17(18)19/h4-7H,8H2,1-3H3,(H,14,15,16).
What are the key properties of 3-tert-butyl-N-[(4-nitrophenyl)methyl]-1,2,4-thiadiazol-5-amine?
3-tert-butyl-N-[(4-nitrophenyl)methyl]-1,2,4-thiadiazol-5-amine has a molecular weight of 292.36 g/mol, XLogP of 3.36, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-N-[(4-nitrophenyl)methyl]-1,2,4-thiadiazol-5-amine is sourced from PubChem (CID 65271572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).