N-tert-butyl-4-(4-nitrophenyl)-1,3-thiazol-2-amine

C13H15N3O2S — CID 8963286

IUPACN-tert-butyl-4-(4-nitrophenyl)-1,3-thiazol-2-amine
SMILESCC(C)(C)Nc1nc(-c2ccc([N+](=O)[O-])cc2)cs1
InChIInChI=1S/C13H15N3O2S/c1-13(2,3)15-12-14-11(8-19-12)9-4-6-10(7-5-9)16(17)18/h4-8H,1-3H3,(H,14,15)
InChIKeyMEMLIGRGNXIJSF-UHFFFAOYSA-N
MW277.35 g/mol
LogP3.93
Rot. Bonds3

About N-tert-butyl-4-(4-nitrophenyl)-1,3-thiazol-2-amine

N-tert-butyl-4-(4-nitrophenyl)-1,3-thiazol-2-amine (PubChem CID 8963286) has the molecular formula C13H15N3O2S and a molecular weight of 277.35 g/mol. Its IUPAC name is N-tert-butyl-4-(4-nitrophenyl)-1,3-thiazol-2-amine.

Molecular Properties

Compound NameN-tert-butyl-4-(4-nitrophenyl)-1,3-thiazol-2-amine
PubChem CID8963286
Molecular FormulaC13H15N3O2S
Molecular Weight277.35 g/mol
Exact Mass277.09
IUPAC NameN-tert-butyl-4-(4-nitrophenyl)-1,3-thiazol-2-amine
SMILESCC(C)(C)Nc1nc(-c2ccc([N+](=O)[O-])cc2)cs1
InChIInChI=1S/C13H15N3O2S/c1-13(2,3)15-12-14-11(8-19-12)9-4-6-10(7-5-9)16(17)18/h4-8H,1-3H3,(H,14,15)
InChIKeyMEMLIGRGNXIJSF-UHFFFAOYSA-N
XLogP3.93
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.35
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

2,2,2-trifluoro-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]acetamide
CID 5130084
N-tert-butyl-4-(4-ethylphenyl)-1,3-thiazol-2-amine
CID 60642064
2-methyl-2-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]propanenitrile
CID 103097271
2-ethyl-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]butanamide
CID 4166054
N-methyl-1-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]methanamine
CID 4550670
N-[4-(4-tert-butylphenyl)-1,3-thiazol-2-yl]-2-(4-nitrophenoxy)acetamide
CID 18227067
N-[[(4-methylphenyl)-(4-nitrophenyl)methylidene]amino]-4-(4-nitrophenyl)-1,3-thiazol-2-amine
CID 3315921
N-(3-chloro-4-methylphenyl)-4-(4-nitrophenyl)-1,3-thiazol-2-amine
CID 19132871
methyl 4-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]carbamoyl]benzoate
CID 4169959
2-chloro-3-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]amino]naphthalene-1,4-dione
CID 155528570
1-N,3-N-bis[4-(4-nitrophenyl)-1,3-thiazol-2-yl]benzene-1,3-dicarboxamide
CID 3602567
4-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]amino]benzenesulfonamide
CID 90730964

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-4-(4-nitrophenyl)-1,3-thiazol-2-amine?
The IUPAC name of N-tert-butyl-4-(4-nitrophenyl)-1,3-thiazol-2-amine (CID 8963286) is N-tert-butyl-4-(4-nitrophenyl)-1,3-thiazol-2-amine.
What is the SMILES notation for N-tert-butyl-4-(4-nitrophenyl)-1,3-thiazol-2-amine?
The canonical SMILES for N-tert-butyl-4-(4-nitrophenyl)-1,3-thiazol-2-amine is CC(C)(C)Nc1nc(-c2ccc([N+](=O)[O-])cc2)cs1.
What is the InChIKey of N-tert-butyl-4-(4-nitrophenyl)-1,3-thiazol-2-amine?
The InChIKey is MEMLIGRGNXIJSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2S/c1-13(2,3)15-12-14-11(8-19-12)9-4-6-10(7-5-9)16(17)18/h4-8H,1-3H3,(H,14,15).
What are the key properties of N-tert-butyl-4-(4-nitrophenyl)-1,3-thiazol-2-amine?
N-tert-butyl-4-(4-nitrophenyl)-1,3-thiazol-2-amine has a molecular weight of 277.35 g/mol, XLogP of 3.93, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-4-(4-nitrophenyl)-1,3-thiazol-2-amine is sourced from PubChem (CID 8963286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).