ethane;(1S)-1-(4-methyl-1,3-thiazol-2-yl)-2-(4-nitrophenyl)ethanamine

C14H19N3O2S — CID 143601529

IUPACethane;(1S)-1-(4-methyl-1,3-thiazol-2-yl)-2-(4-nitrophenyl)ethanamine
SMILESCC.Cc1csc([C@@H](N)Cc2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C12H13N3O2S.C2H6/c1-8-7-18-12(14-8)11(13)6-9-2-4-10(5-3-9)15(16)17;1-2/h2-5,7,11H,6,13H2,1H3;1-2H3/t11-;/m0./s1
InChIKeyJUQRJNPECOGIQQ-MERQFXBCSA-N
MW293.39 g/mol
LogP3.63
Rot. Bonds4

About ethane;(1S)-1-(4-methyl-1,3-thiazol-2-yl)-2-(4-nitrophenyl)ethanamine

ethane;(1S)-1-(4-methyl-1,3-thiazol-2-yl)-2-(4-nitrophenyl)ethanamine (PubChem CID 143601529) has the molecular formula C14H19N3O2S and a molecular weight of 293.39 g/mol. Its IUPAC name is ethane;(1S)-1-(4-methyl-1,3-thiazol-2-yl)-2-(4-nitrophenyl)ethanamine.

Molecular Properties

Compound Nameethane;(1S)-1-(4-methyl-1,3-thiazol-2-yl)-2-(4-nitrophenyl)ethanamine
PubChem CID143601529
Molecular FormulaC14H19N3O2S
Molecular Weight293.39 g/mol
Exact Mass293.12
IUPAC Nameethane;(1S)-1-(4-methyl-1,3-thiazol-2-yl)-2-(4-nitrophenyl)ethanamine
SMILESCC.Cc1csc([C@@H](N)Cc2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C12H13N3O2S.C2H6/c1-8-7-18-12(14-8)11(13)6-9-2-4-10(5-3-9)15(16)17;1-2/h2-5,7,11H,6,13H2,1H3;1-2H3/t11-;/m0./s1
InChIKeyJUQRJNPECOGIQQ-MERQFXBCSA-N
XLogP3.63
TPSA82.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.39
LogP ≤ 53.63
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

2-(4-nitrophenyl)-1-(4-thiophen-2-yl-1,3-thiazol-2-yl)ethanamine;hydrobromide
CID 175528662
(1S)-1-(2-cyclopropyl-1,3-thiazol-4-yl)-2-(4-nitrophenyl)ethanamine;hydrobromide
CID 118646046
(1S)-1-(4-methyl-1,3-thiazol-2-yl)propan-1-amine
CID 42078005
1-nitro-2-(4-nitrophenyl)ethanamine
CID 87584339
1-chloro-2-(4-nitrophenyl)ethanamine
CID 70573232
2-amino-3-(4-nitrophenyl)propanoic acid;ethane;methane
CID 143611582
benzyl N-[1-[(4-methyl-1,3-thiazol-2-yl)amino]-3-(4-nitrophenyl)-1-oxopropan-2-yl]carbamate
CID 44724372
ethyl (2R)-2-amino-3-(4-nitrophenyl)propanoate
CID 12608011
ethane;methyl (2S)-2-amino-3-(4-nitrophenyl)propanoate
CID 142012617
2-methyl-3-(4-nitrophenyl)propan-1-amine
CID 83637269
(2R)-2-methyl-3-(4-nitrophenyl)propan-1-amine
CID 97000933
2-iodo-N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]-4-nitroaniline
CID 66094316

Frequently Asked Questions

What is the IUPAC name of ethane;(1S)-1-(4-methyl-1,3-thiazol-2-yl)-2-(4-nitrophenyl)ethanamine?
The IUPAC name of ethane;(1S)-1-(4-methyl-1,3-thiazol-2-yl)-2-(4-nitrophenyl)ethanamine (CID 143601529) is ethane;(1S)-1-(4-methyl-1,3-thiazol-2-yl)-2-(4-nitrophenyl)ethanamine.
What is the SMILES notation for ethane;(1S)-1-(4-methyl-1,3-thiazol-2-yl)-2-(4-nitrophenyl)ethanamine?
The canonical SMILES for ethane;(1S)-1-(4-methyl-1,3-thiazol-2-yl)-2-(4-nitrophenyl)ethanamine is CC.Cc1csc([C@@H](N)Cc2ccc([N+](=O)[O-])cc2)n1.
What is the InChIKey of ethane;(1S)-1-(4-methyl-1,3-thiazol-2-yl)-2-(4-nitrophenyl)ethanamine?
The InChIKey is JUQRJNPECOGIQQ-MERQFXBCSA-N. The full InChI is InChI=1S/C12H13N3O2S.C2H6/c1-8-7-18-12(14-8)11(13)6-9-2-4-10(5-3-9)15(16)17;1-2/h2-5,7,11H,6,13H2,1H3;1-2H3/t11-;/m0./s1.
What are the key properties of ethane;(1S)-1-(4-methyl-1,3-thiazol-2-yl)-2-(4-nitrophenyl)ethanamine?
ethane;(1S)-1-(4-methyl-1,3-thiazol-2-yl)-2-(4-nitrophenyl)ethanamine has a molecular weight of 293.39 g/mol, XLogP of 3.63, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(1S)-1-(4-methyl-1,3-thiazol-2-yl)-2-(4-nitrophenyl)ethanamine is sourced from PubChem (CID 143601529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).