4-(4-butoxy-3-nitrophenyl)-1,3-thiazol-2-amine

C13H15N3O3S — CID 2901393

IUPAC4-(4-butoxy-3-nitrophenyl)-1,3-thiazol-2-amine
SMILESCCCCOc1ccc(-c2csc(N)n2)cc1[N+](=O)[O-]
InChIInChI=1S/C13H15N3O3S/c1-2-3-6-19-12-5-4-9(7-11(12)16(17)18)10-8-20-13(14)15-10/h4-5,7-8H,2-3,6H2,1H3,(H2,14,15)
InChIKeyBTDMZDZRYCCYAD-UHFFFAOYSA-N
MW293.35 g/mol
LogP3.48
Rot. Bonds6

About 4-(4-butoxy-3-nitrophenyl)-1,3-thiazol-2-amine

4-(4-butoxy-3-nitrophenyl)-1,3-thiazol-2-amine (PubChem CID 2901393) has the molecular formula C13H15N3O3S and a molecular weight of 293.35 g/mol. Its IUPAC name is 4-(4-butoxy-3-nitrophenyl)-1,3-thiazol-2-amine.

Molecular Properties

Compound Name4-(4-butoxy-3-nitrophenyl)-1,3-thiazol-2-amine
PubChem CID2901393
Molecular FormulaC13H15N3O3S
Molecular Weight293.35 g/mol
Exact Mass293.08
IUPAC Name4-(4-butoxy-3-nitrophenyl)-1,3-thiazol-2-amine
SMILESCCCCOc1ccc(-c2csc(N)n2)cc1[N+](=O)[O-]
InChIInChI=1S/C13H15N3O3S/c1-2-3-6-19-12-5-4-9(7-11(12)16(17)18)10-8-20-13(14)15-10/h4-5,7-8H,2-3,6H2,1H3,(H2,14,15)
InChIKeyBTDMZDZRYCCYAD-UHFFFAOYSA-N
XLogP3.48
TPSA91.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.35
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-butoxy-3-nitrophenyl)-1,3-thiazol-2-amine?
The IUPAC name of 4-(4-butoxy-3-nitrophenyl)-1,3-thiazol-2-amine (CID 2901393) is 4-(4-butoxy-3-nitrophenyl)-1,3-thiazol-2-amine.
What is the SMILES notation for 4-(4-butoxy-3-nitrophenyl)-1,3-thiazol-2-amine?
The canonical SMILES for 4-(4-butoxy-3-nitrophenyl)-1,3-thiazol-2-amine is CCCCOc1ccc(-c2csc(N)n2)cc1[N+](=O)[O-].
What is the InChIKey of 4-(4-butoxy-3-nitrophenyl)-1,3-thiazol-2-amine?
The InChIKey is BTDMZDZRYCCYAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O3S/c1-2-3-6-19-12-5-4-9(7-11(12)16(17)18)10-8-20-13(14)15-10/h4-5,7-8H,2-3,6H2,1H3,(H2,14,15).
What are the key properties of 4-(4-butoxy-3-nitrophenyl)-1,3-thiazol-2-amine?
4-(4-butoxy-3-nitrophenyl)-1,3-thiazol-2-amine has a molecular weight of 293.35 g/mol, XLogP of 3.48, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-butoxy-3-nitrophenyl)-1,3-thiazol-2-amine is sourced from PubChem (CID 2901393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).