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

C14H16BrN3O2S — CID 118646046

IUPAC(1S)-1-(2-cyclopropyl-1,3-thiazol-4-yl)-2-(4-nitrophenyl)ethanamine;hydrobromide
SMILESBr.N[C@@H](Cc1ccc([N+](=O)[O-])cc1)c1csc(C2CC2)n1
InChIInChI=1S/C14H15N3O2S.BrH/c15-12(13-8-20-14(16-13)10-3-4-10)7-9-1-5-11(6-2-9)17(18)19;/h1-2,5-6,8,10,12H,3-4,7,15H2;1H/t12-;/m0./s1
InChIKeyCZGICVVORNLLCZ-YDALLXLXSA-N
MW370.27 g/mol
LogP3.75
Rot. Bonds5

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

(1S)-1-(2-cyclopropyl-1,3-thiazol-4-yl)-2-(4-nitrophenyl)ethanamine;hydrobromide (PubChem CID 118646046) has the molecular formula C14H16BrN3O2S and a molecular weight of 370.27 g/mol. Its IUPAC name is (1S)-1-(2-cyclopropyl-1,3-thiazol-4-yl)-2-(4-nitrophenyl)ethanamine;hydrobromide.

Molecular Properties

Compound Name(1S)-1-(2-cyclopropyl-1,3-thiazol-4-yl)-2-(4-nitrophenyl)ethanamine;hydrobromide
PubChem CID118646046
Molecular FormulaC14H16BrN3O2S
Molecular Weight370.27 g/mol
Exact Mass369.01
IUPAC Name(1S)-1-(2-cyclopropyl-1,3-thiazol-4-yl)-2-(4-nitrophenyl)ethanamine;hydrobromide
SMILESBr.N[C@@H](Cc1ccc([N+](=O)[O-])cc1)c1csc(C2CC2)n1
InChIInChI=1S/C14H15N3O2S.BrH/c15-12(13-8-20-14(16-13)10-3-4-10)7-9-1-5-11(6-2-9)17(18)19;/h1-2,5-6,8,10,12H,3-4,7,15H2;1H/t12-;/m0./s1
InChIKeyCZGICVVORNLLCZ-YDALLXLXSA-N
XLogP3.75
TPSA82.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.27
LogP ≤ 53.75
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

methyl N-[(2S)-1-[[(1S)-1-(2-cyclopropyl-1,3-thiazol-4-yl)-2-(4-nitrophenyl)ethyl]amino]-1-oxo-3-pyridin-4-ylpropan-2-yl]-N-methylcarbamate
CID 169081583
ethane;(1S)-1-(4-methyl-1,3-thiazol-2-yl)-2-(4-nitrophenyl)ethanamine
CID 143601529
N-[1-(2-cyclopropyl-1,3-thiazol-4-yl)-2-(4-nitrophenyl)ethyl]-4-[(3-methoxyphenyl)methyl]-1,3-thiazol-2-amine
CID 87118398
(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
2-(4-nitrophenyl)-1-(4-thiophen-2-yl-1,3-thiazol-2-yl)ethanamine;hydrobromide
CID 175528662
1-chloro-2-(4-nitrophenyl)ethanamine
CID 70573232
1-nitro-2-(4-nitrophenyl)ethanamine
CID 87584339
1-(2-cyclooctyl-1,3-thiazol-4-yl)ethanamine
CID 80609462
(1S)-1-(5-ethyl-3H-pyrrol-2-yl)-2-(4-nitrophenyl)ethanamine
CID 70802643
3-cyclopropyl-5-[(4-nitrophenyl)methyl]-1H-1,2,4-triazole
CID 66487223
1-(2-fluorophenyl)-2-(4-nitrophenyl)ethanamine
CID 61079237
3-amino-4-(4-nitrophenyl)butanenitrile
CID 168957812

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(2-cyclopropyl-1,3-thiazol-4-yl)-2-(4-nitrophenyl)ethanamine;hydrobromide?
The IUPAC name of (1S)-1-(2-cyclopropyl-1,3-thiazol-4-yl)-2-(4-nitrophenyl)ethanamine;hydrobromide (CID 118646046) is (1S)-1-(2-cyclopropyl-1,3-thiazol-4-yl)-2-(4-nitrophenyl)ethanamine;hydrobromide.
What is the SMILES notation for (1S)-1-(2-cyclopropyl-1,3-thiazol-4-yl)-2-(4-nitrophenyl)ethanamine;hydrobromide?
The canonical SMILES for (1S)-1-(2-cyclopropyl-1,3-thiazol-4-yl)-2-(4-nitrophenyl)ethanamine;hydrobromide is Br.N[C@@H](Cc1ccc([N+](=O)[O-])cc1)c1csc(C2CC2)n1.
What is the InChIKey of (1S)-1-(2-cyclopropyl-1,3-thiazol-4-yl)-2-(4-nitrophenyl)ethanamine;hydrobromide?
The InChIKey is CZGICVVORNLLCZ-YDALLXLXSA-N. The full InChI is InChI=1S/C14H15N3O2S.BrH/c15-12(13-8-20-14(16-13)10-3-4-10)7-9-1-5-11(6-2-9)17(18)19;/h1-2,5-6,8,10,12H,3-4,7,15H2;1H/t12-;/m0./s1.
What are the key properties of (1S)-1-(2-cyclopropyl-1,3-thiazol-4-yl)-2-(4-nitrophenyl)ethanamine;hydrobromide?
(1S)-1-(2-cyclopropyl-1,3-thiazol-4-yl)-2-(4-nitrophenyl)ethanamine;hydrobromide has a molecular weight of 370.27 g/mol, XLogP of 3.75, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(2-cyclopropyl-1,3-thiazol-4-yl)-2-(4-nitrophenyl)ethanamine;hydrobromide is sourced from PubChem (CID 118646046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).