2-(4-nitrophenyl)-1-(4-thiophen-2-yl-1,3-thiazol-2-yl)ethanamine;hydrobromide

C15H14BrN3O2S2 — CID 175528662

IUPAC2-(4-nitrophenyl)-1-(4-thiophen-2-yl-1,3-thiazol-2-yl)ethanamine;hydrobromide
SMILESBr.NC(Cc1ccc([N+](=O)[O-])cc1)c1nc(-c2cccs2)cs1
InChIInChI=1S/C15H13N3O2S2.BrH/c16-12(8-10-3-5-11(6-4-10)18(19)20)15-17-13(9-22-15)14-2-1-7-21-14;/h1-7,9,12H,8,16H2;1H
InChIKeyKPLMEFXAOXEWOD-UHFFFAOYSA-N
MW412.33 g/mol
LogP4.60
Rot. Bonds5

About 2-(4-nitrophenyl)-1-(4-thiophen-2-yl-1,3-thiazol-2-yl)ethanamine;hydrobromide

2-(4-nitrophenyl)-1-(4-thiophen-2-yl-1,3-thiazol-2-yl)ethanamine;hydrobromide (PubChem CID 175528662) has the molecular formula C15H14BrN3O2S2 and a molecular weight of 412.33 g/mol. Its IUPAC name is 2-(4-nitrophenyl)-1-(4-thiophen-2-yl-1,3-thiazol-2-yl)ethanamine;hydrobromide.

Molecular Properties

Compound Name2-(4-nitrophenyl)-1-(4-thiophen-2-yl-1,3-thiazol-2-yl)ethanamine;hydrobromide
PubChem CID175528662
Molecular FormulaC15H14BrN3O2S2
Molecular Weight412.33 g/mol
Exact Mass410.97
IUPAC Name2-(4-nitrophenyl)-1-(4-thiophen-2-yl-1,3-thiazol-2-yl)ethanamine;hydrobromide
SMILESBr.NC(Cc1ccc([N+](=O)[O-])cc1)c1nc(-c2cccs2)cs1
InChIInChI=1S/C15H13N3O2S2.BrH/c16-12(8-10-3-5-11(6-4-10)18(19)20)15-17-13(9-22-15)14-2-1-7-21-14;/h1-7,9,12H,8,16H2;1H
InChIKeyKPLMEFXAOXEWOD-UHFFFAOYSA-N
XLogP4.60
TPSA82.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.33
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

ethane;(1S)-1-(4-methyl-1,3-thiazol-2-yl)-2-(4-nitrophenyl)ethanamine
CID 143601529
(1S)-2-(4-nitrophenyl)-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethanamine;[(1S)-2-(4-nitrophenyl)-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]thiourea;hydrobromide
CID 159207662
N-methyl-2-(4-nitrophenyl)-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethanamine
CID 77326965
2-[(4-nitrophenyl)methyl]-6-thiophen-2-ylpyridazin-3-one
CID 7659585
(1S)-1-(2-cyclopropyl-1,3-thiazol-4-yl)-2-(4-nitrophenyl)ethanamine;hydrobromide
CID 118646046
2-(4-nitrophenyl)thiophene
CID 609512
1-nitro-2-(4-nitrophenyl)ethanamine
CID 87584339
1-chloro-2-(4-nitrophenyl)ethanamine
CID 70573232
1-(2-fluorophenyl)-2-(4-nitrophenyl)ethanamine
CID 61079237
1-(4-nitrophenyl)-3-thiophen-2-ylpyrazol-5-amine
CID 43381256
1-[4-(2-nitrophenyl)-1,3-thiazol-2-yl]propan-1-amine
CID 61338780
5-nitro-N-(4-thiophen-2-yl-1,3-thiazol-2-yl)-1-benzothiophene-2-carboxamide
CID 4113948

Frequently Asked Questions

What is the IUPAC name of 2-(4-nitrophenyl)-1-(4-thiophen-2-yl-1,3-thiazol-2-yl)ethanamine;hydrobromide?
The IUPAC name of 2-(4-nitrophenyl)-1-(4-thiophen-2-yl-1,3-thiazol-2-yl)ethanamine;hydrobromide (CID 175528662) is 2-(4-nitrophenyl)-1-(4-thiophen-2-yl-1,3-thiazol-2-yl)ethanamine;hydrobromide.
What is the SMILES notation for 2-(4-nitrophenyl)-1-(4-thiophen-2-yl-1,3-thiazol-2-yl)ethanamine;hydrobromide?
The canonical SMILES for 2-(4-nitrophenyl)-1-(4-thiophen-2-yl-1,3-thiazol-2-yl)ethanamine;hydrobromide is Br.NC(Cc1ccc([N+](=O)[O-])cc1)c1nc(-c2cccs2)cs1.
What is the InChIKey of 2-(4-nitrophenyl)-1-(4-thiophen-2-yl-1,3-thiazol-2-yl)ethanamine;hydrobromide?
The InChIKey is KPLMEFXAOXEWOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O2S2.BrH/c16-12(8-10-3-5-11(6-4-10)18(19)20)15-17-13(9-22-15)14-2-1-7-21-14;/h1-7,9,12H,8,16H2;1H.
What are the key properties of 2-(4-nitrophenyl)-1-(4-thiophen-2-yl-1,3-thiazol-2-yl)ethanamine;hydrobromide?
2-(4-nitrophenyl)-1-(4-thiophen-2-yl-1,3-thiazol-2-yl)ethanamine;hydrobromide has a molecular weight of 412.33 g/mol, XLogP of 4.60, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-nitrophenyl)-1-(4-thiophen-2-yl-1,3-thiazol-2-yl)ethanamine;hydrobromide is sourced from PubChem (CID 175528662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).