5-[(4-nitrophenyl)methyl]-4-propyl-1,3-thiazol-2-amine

C13H15N3O2S — CID 19775545

IUPAC5-[(4-nitrophenyl)methyl]-4-propyl-1,3-thiazol-2-amine
SMILESCCCc1nc(N)sc1Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H15N3O2S/c1-2-3-11-12(19-13(14)15-11)8-9-4-6-10(7-5-9)16(17)18/h4-7H,2-3,8H2,1H3,(H2,14,15)
InChIKeyUPLLNKOYWQWFQL-UHFFFAOYSA-N
MW277.35 g/mol
LogP3.18
Rot. Bonds5

About 5-[(4-nitrophenyl)methyl]-4-propyl-1,3-thiazol-2-amine

5-[(4-nitrophenyl)methyl]-4-propyl-1,3-thiazol-2-amine (PubChem CID 19775545) has the molecular formula C13H15N3O2S and a molecular weight of 277.35 g/mol. Its IUPAC name is 5-[(4-nitrophenyl)methyl]-4-propyl-1,3-thiazol-2-amine.

Molecular Properties

Compound Name5-[(4-nitrophenyl)methyl]-4-propyl-1,3-thiazol-2-amine
PubChem CID19775545
Molecular FormulaC13H15N3O2S
Molecular Weight277.35 g/mol
Exact Mass277.09
IUPAC Name5-[(4-nitrophenyl)methyl]-4-propyl-1,3-thiazol-2-amine
SMILESCCCc1nc(N)sc1Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H15N3O2S/c1-2-3-11-12(19-13(14)15-11)8-9-4-6-10(7-5-9)16(17)18/h4-7H,2-3,8H2,1H3,(H2,14,15)
InChIKeyUPLLNKOYWQWFQL-UHFFFAOYSA-N
XLogP3.18
TPSA82.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.35
LogP ≤ 53.18
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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Frequently Asked Questions

What is the IUPAC name of 5-[(4-nitrophenyl)methyl]-4-propyl-1,3-thiazol-2-amine?
The IUPAC name of 5-[(4-nitrophenyl)methyl]-4-propyl-1,3-thiazol-2-amine (CID 19775545) is 5-[(4-nitrophenyl)methyl]-4-propyl-1,3-thiazol-2-amine.
What is the SMILES notation for 5-[(4-nitrophenyl)methyl]-4-propyl-1,3-thiazol-2-amine?
The canonical SMILES for 5-[(4-nitrophenyl)methyl]-4-propyl-1,3-thiazol-2-amine is CCCc1nc(N)sc1Cc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 5-[(4-nitrophenyl)methyl]-4-propyl-1,3-thiazol-2-amine?
The InChIKey is UPLLNKOYWQWFQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2S/c1-2-3-11-12(19-13(14)15-11)8-9-4-6-10(7-5-9)16(17)18/h4-7H,2-3,8H2,1H3,(H2,14,15).
What are the key properties of 5-[(4-nitrophenyl)methyl]-4-propyl-1,3-thiazol-2-amine?
5-[(4-nitrophenyl)methyl]-4-propyl-1,3-thiazol-2-amine has a molecular weight of 277.35 g/mol, XLogP of 3.18, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-nitrophenyl)methyl]-4-propyl-1,3-thiazol-2-amine is sourced from PubChem (CID 19775545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).