N-[1-(4-aminophenyl)ethyl]-5-nitro-1,3-thiazol-2-amine

C11H12N4O2S — CID 102771504

IUPACN-[1-(4-aminophenyl)ethyl]-5-nitro-1,3-thiazol-2-amine
SMILESCC(Nc1ncc([N+](=O)[O-])s1)c1ccc(N)cc1
InChIInChI=1S/C11H12N4O2S/c1-7(8-2-4-9(12)5-3-8)14-11-13-6-10(18-11)15(16)17/h2-7H,12H2,1H3,(H,13,14)
InChIKeyMLXXPMHYJVRWRV-UHFFFAOYSA-N
MW264.31 g/mol
LogP2.81
Rot. Bonds4

About N-[1-(4-aminophenyl)ethyl]-5-nitro-1,3-thiazol-2-amine

N-[1-(4-aminophenyl)ethyl]-5-nitro-1,3-thiazol-2-amine (PubChem CID 102771504) has the molecular formula C11H12N4O2S and a molecular weight of 264.31 g/mol. Its IUPAC name is N-[1-(4-aminophenyl)ethyl]-5-nitro-1,3-thiazol-2-amine.

Molecular Properties

Compound NameN-[1-(4-aminophenyl)ethyl]-5-nitro-1,3-thiazol-2-amine
PubChem CID102771504
Molecular FormulaC11H12N4O2S
Molecular Weight264.31 g/mol
Exact Mass264.07
IUPAC NameN-[1-(4-aminophenyl)ethyl]-5-nitro-1,3-thiazol-2-amine
SMILESCC(Nc1ncc([N+](=O)[O-])s1)c1ccc(N)cc1
InChIInChI=1S/C11H12N4O2S/c1-7(8-2-4-9(12)5-3-8)14-11-13-6-10(18-11)15(16)17/h2-7H,12H2,1H3,(H,13,14)
InChIKeyMLXXPMHYJVRWRV-UHFFFAOYSA-N
XLogP2.81
TPSA94.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.31
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(4-aminophenyl)ethyl]-3-methyl-5-nitroimidazol-4-amine
CID 116650571
N-[1-(4-aminophenyl)ethyl]-3-bromo-5-nitropyridin-2-amine
CID 116650576
N-[1-(4-aminophenyl)ethyl]-5-chloro-3-nitropyridin-2-amine
CID 116650583
N-[1-(5-methylthiophen-2-yl)propan-2-yl]-5-nitro-1,3-thiazol-2-amine
CID 102770842
N-[1-(4-aminophenyl)ethyl]-5-bromo-3-nitropyridin-2-amine
CID 116650532
N-[1-(4-aminophenyl)ethyl]-3-bromo-4-methyl-5-nitropyridin-2-amine
CID 116650589
(2S)-4-methyl-2-[(5-nitro-1,3-thiazol-2-yl)amino]pentanoic acid
CID 120964548
2-[(5-nitro-1,3-thiazol-2-yl)amino]-2-phenylethanol
CID 102770772
(2R)-4-methyl-2-[(5-nitro-1,3-thiazol-2-yl)amino]pentanoic acid
CID 120964183
5-nitro-N-(2,2,3,3-tetramethylcyclopropyl)-1,3-thiazol-2-amine
CID 102770919
N-(5-nitro-1,3-thiazol-2-yl)-N'-propan-2-ylethane-1,2-diamine
CID 102771295
3-amino-4-[(5-nitro-1,3-thiazol-2-yl)amino]butan-2-ol
CID 102771365

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-aminophenyl)ethyl]-5-nitro-1,3-thiazol-2-amine?
The IUPAC name of N-[1-(4-aminophenyl)ethyl]-5-nitro-1,3-thiazol-2-amine (CID 102771504) is N-[1-(4-aminophenyl)ethyl]-5-nitro-1,3-thiazol-2-amine.
What is the SMILES notation for N-[1-(4-aminophenyl)ethyl]-5-nitro-1,3-thiazol-2-amine?
The canonical SMILES for N-[1-(4-aminophenyl)ethyl]-5-nitro-1,3-thiazol-2-amine is CC(Nc1ncc([N+](=O)[O-])s1)c1ccc(N)cc1.
What is the InChIKey of N-[1-(4-aminophenyl)ethyl]-5-nitro-1,3-thiazol-2-amine?
The InChIKey is MLXXPMHYJVRWRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O2S/c1-7(8-2-4-9(12)5-3-8)14-11-13-6-10(18-11)15(16)17/h2-7H,12H2,1H3,(H,13,14).
What are the key properties of N-[1-(4-aminophenyl)ethyl]-5-nitro-1,3-thiazol-2-amine?
N-[1-(4-aminophenyl)ethyl]-5-nitro-1,3-thiazol-2-amine has a molecular weight of 264.31 g/mol, XLogP of 2.81, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-aminophenyl)ethyl]-5-nitro-1,3-thiazol-2-amine is sourced from PubChem (CID 102771504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).