N-[1-(3-nitrophenyl)propyl]-1,3-thiazol-2-amine

C12H13N3O2S — CID 79046608

IUPACN-[1-(3-nitrophenyl)propyl]-1,3-thiazol-2-amine
SMILESCCC(Nc1nccs1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C12H13N3O2S/c1-2-11(14-12-13-6-7-18-12)9-4-3-5-10(8-9)15(16)17/h3-8,11H,2H2,1H3,(H,13,14)
InChIKeyDKCXYDQVSDOLKQ-UHFFFAOYSA-N
MW263.32 g/mol
LogP3.61
Rot. Bonds5

About N-[1-(3-nitrophenyl)propyl]-1,3-thiazol-2-amine

N-[1-(3-nitrophenyl)propyl]-1,3-thiazol-2-amine (PubChem CID 79046608) has the molecular formula C12H13N3O2S and a molecular weight of 263.32 g/mol. Its IUPAC name is N-[1-(3-nitrophenyl)propyl]-1,3-thiazol-2-amine.

Molecular Properties

Compound NameN-[1-(3-nitrophenyl)propyl]-1,3-thiazol-2-amine
PubChem CID79046608
Molecular FormulaC12H13N3O2S
Molecular Weight263.32 g/mol
Exact Mass263.07
IUPAC NameN-[1-(3-nitrophenyl)propyl]-1,3-thiazol-2-amine
SMILESCCC(Nc1nccs1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C12H13N3O2S/c1-2-11(14-12-13-6-7-18-12)9-4-3-5-10(8-9)15(16)17/h3-8,11H,2H2,1H3,(H,13,14)
InChIKeyDKCXYDQVSDOLKQ-UHFFFAOYSA-N
XLogP3.61
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.32
LogP ≤ 53.61
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

3-methoxy-N-[1-(3-nitrophenyl)propyl]aniline
CID 43133301
N-[1-(3,4-dichlorophenyl)propyl]-1,3-thiazol-2-amine
CID 79046612
1-(3-nitrophenyl)-N-(2-pyridin-2-ylethyl)propan-1-amine
CID 43246213
1-(3-nitrophenyl)-N-(1-thiophen-3-ylethyl)propan-1-amine
CID 62841318
1-(3-nitrophenyl)-N-(2-propan-2-yloxyethyl)propan-1-amine
CID 115902068
2,4-dimethyl-N-[1-(3-nitrophenyl)propyl]aniline
CID 43246193
4-bromo-3-fluoro-N-[1-(3-nitrophenyl)propyl]aniline
CID 65437274
2-[1-(3-nitrophenyl)propylamino]propane-1,3-diol
CID 65315335
2,4,4-trimethyl-N-[1-(3-nitrophenyl)propyl]pentan-2-amine
CID 43731162
2,5-difluoro-N-[1-(3-nitrophenyl)propyl]aniline
CID 43246208
N'-methyl-N-[1-(3-nitrophenyl)propyl]-N'-propan-2-ylethane-1,2-diamine
CID 62635214
5-[1-(3-nitrophenyl)propylamino]pentan-2-ol
CID 107270181

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-nitrophenyl)propyl]-1,3-thiazol-2-amine?
The IUPAC name of N-[1-(3-nitrophenyl)propyl]-1,3-thiazol-2-amine (CID 79046608) is N-[1-(3-nitrophenyl)propyl]-1,3-thiazol-2-amine.
What is the SMILES notation for N-[1-(3-nitrophenyl)propyl]-1,3-thiazol-2-amine?
The canonical SMILES for N-[1-(3-nitrophenyl)propyl]-1,3-thiazol-2-amine is CCC(Nc1nccs1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-[1-(3-nitrophenyl)propyl]-1,3-thiazol-2-amine?
The InChIKey is DKCXYDQVSDOLKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2S/c1-2-11(14-12-13-6-7-18-12)9-4-3-5-10(8-9)15(16)17/h3-8,11H,2H2,1H3,(H,13,14).
What are the key properties of N-[1-(3-nitrophenyl)propyl]-1,3-thiazol-2-amine?
N-[1-(3-nitrophenyl)propyl]-1,3-thiazol-2-amine has a molecular weight of 263.32 g/mol, XLogP of 3.61, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-nitrophenyl)propyl]-1,3-thiazol-2-amine is sourced from PubChem (CID 79046608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).