1-[4-(2-nitrophenyl)-1,3-thiazol-2-yl]propan-1-amine

C12H13N3O2S — CID 61338780

IUPAC1-[4-(2-nitrophenyl)-1,3-thiazol-2-yl]propan-1-amine
SMILESCCC(N)c1nc(-c2ccccc2[N+](=O)[O-])cs1
InChIInChI=1S/C12H13N3O2S/c1-2-9(13)12-14-10(7-18-12)8-5-3-4-6-11(8)15(16)17/h3-7,9H,2,13H2,1H3
InChIKeyGDXQSVYLLRTQJM-UHFFFAOYSA-N
MW263.32 g/mol
LogP3.13
Rot. Bonds4

About 1-[4-(2-nitrophenyl)-1,3-thiazol-2-yl]propan-1-amine

1-[4-(2-nitrophenyl)-1,3-thiazol-2-yl]propan-1-amine (PubChem CID 61338780) has the molecular formula C12H13N3O2S and a molecular weight of 263.32 g/mol. Its IUPAC name is 1-[4-(2-nitrophenyl)-1,3-thiazol-2-yl]propan-1-amine.

Molecular Properties

Compound Name1-[4-(2-nitrophenyl)-1,3-thiazol-2-yl]propan-1-amine
PubChem CID61338780
Molecular FormulaC12H13N3O2S
Molecular Weight263.32 g/mol
Exact Mass263.07
IUPAC Name1-[4-(2-nitrophenyl)-1,3-thiazol-2-yl]propan-1-amine
SMILESCCC(N)c1nc(-c2ccccc2[N+](=O)[O-])cs1
InChIInChI=1S/C12H13N3O2S/c1-2-9(13)12-14-10(7-18-12)8-5-3-4-6-11(8)15(16)17/h3-7,9H,2,13H2,1H3
InChIKeyGDXQSVYLLRTQJM-UHFFFAOYSA-N
XLogP3.13
TPSA82.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.32
LogP ≤ 53.13
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'}

Analyze 1-[4-(2-nitrophenyl)-1,3-thiazol-2-yl]propan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[4-(2-nitrophenyl)-1,3-thiazol-2-yl]ethanol
CID 63379311
N-methyl-1-[4-(2-nitrophenyl)-1,3-thiazol-2-yl]methanamine
CID 62544163
1-[4-(2,3-difluorophenyl)-1,3-thiazol-2-yl]propan-1-amine
CID 114058402
4-(2-nitrophenyl)-N-propyl-1,3-thiazol-2-amine
CID 62942170
(1S)-1-(4-methyl-1,3-thiazol-2-yl)propan-1-amine
CID 42078005
2-bromo-N-[4-(2-nitrophenyl)-1,3-thiazol-2-yl]acetamide
CID 10450021
1-[4-(4-ethoxy-3-nitrophenyl)-1,3-thiazol-2-yl]ethanamine
CID 4558716
1-[4-(2-ethoxy-5-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]ethanamine
CID 4558718
2-(benzimidazol-1-yl)-4-(2-nitrophenyl)-1,3-thiazole
CID 67557208
(1R)-3-methyl-1-[3-(2-nitrophenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 104904122
1-[2-(2-nitrophenyl)-1,3-thiazol-4-yl]ethanol
CID 64544321
N-methyl-N-[[6-(2-nitrophenyl)imidazo[2,1-b][1,3]thiazol-3-yl]methyl]butan-1-amine
CID 143409702

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-nitrophenyl)-1,3-thiazol-2-yl]propan-1-amine?
The IUPAC name of 1-[4-(2-nitrophenyl)-1,3-thiazol-2-yl]propan-1-amine (CID 61338780) is 1-[4-(2-nitrophenyl)-1,3-thiazol-2-yl]propan-1-amine.
What is the SMILES notation for 1-[4-(2-nitrophenyl)-1,3-thiazol-2-yl]propan-1-amine?
The canonical SMILES for 1-[4-(2-nitrophenyl)-1,3-thiazol-2-yl]propan-1-amine is CCC(N)c1nc(-c2ccccc2[N+](=O)[O-])cs1.
What is the InChIKey of 1-[4-(2-nitrophenyl)-1,3-thiazol-2-yl]propan-1-amine?
The InChIKey is GDXQSVYLLRTQJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2S/c1-2-9(13)12-14-10(7-18-12)8-5-3-4-6-11(8)15(16)17/h3-7,9H,2,13H2,1H3.
What are the key properties of 1-[4-(2-nitrophenyl)-1,3-thiazol-2-yl]propan-1-amine?
1-[4-(2-nitrophenyl)-1,3-thiazol-2-yl]propan-1-amine has a molecular weight of 263.32 g/mol, XLogP of 3.13, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-nitrophenyl)-1,3-thiazol-2-yl]propan-1-amine is sourced from PubChem (CID 61338780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).