N,N-dimethyl-N'-[3-[2-(3-nitrophenyl)-2-oxoethyl]-1,3-thiazol-3-ium-2-yl]methanimidamide bromide

C14H15BrN4O3S — CID 135409997

IUPACN,N-dimethyl-N'-[3-[2-(3-nitrophenyl)-2-oxoethyl]-1,3-thiazol-3-ium-2-yl]methanimidamide bromide
SMILESCN(C)/C=N/c1scc[n+]1CC(=O)c1cccc([N+](=O)[O-])c1.[Br-]
InChIInChI=1S/C14H15N4O3S.BrH/c1-16(2)10-15-14-17(6-7-22-14)9-13(19)11-4-3-5-12(8-11)18(20)21;/h3-8,10H,9H2,1-2H3;1H/q+1;/p-1
InChIKeyLEHATRNHVLQSJH-UHFFFAOYSA-M
MW399.27 g/mol
LogP-0.95
Rot. Bonds6

About N,N-dimethyl-N'-[3-[2-(3-nitrophenyl)-2-oxoethyl]-1,3-thiazol-3-ium-2-yl]methanimidamide bromide

N,N-dimethyl-N'-[3-[2-(3-nitrophenyl)-2-oxoethyl]-1,3-thiazol-3-ium-2-yl]methanimidamide bromide (PubChem CID 135409997) has the molecular formula C14H15BrN4O3S and a molecular weight of 399.27 g/mol. Its IUPAC name is N,N-dimethyl-N'-[3-[2-(3-nitrophenyl)-2-oxoethyl]-1,3-thiazol-3-ium-2-yl]methanimidamide bromide.

Molecular Properties

Compound NameN,N-dimethyl-N'-[3-[2-(3-nitrophenyl)-2-oxoethyl]-1,3-thiazol-3-ium-2-yl]methanimidamide bromide
PubChem CID135409997
Molecular FormulaC14H15BrN4O3S
Molecular Weight399.27 g/mol
Exact Mass398.00
IUPAC NameN,N-dimethyl-N'-[3-[2-(3-nitrophenyl)-2-oxoethyl]-1,3-thiazol-3-ium-2-yl]methanimidamide bromide
SMILESCN(C)/C=N/c1scc[n+]1CC(=O)c1cccc([N+](=O)[O-])c1.[Br-]
InChIInChI=1S/C14H15N4O3S.BrH/c1-16(2)10-15-14-17(6-7-22-14)9-13(19)11-4-3-5-12(8-11)18(20)21;/h3-8,10H,9H2,1-2H3;1H/q+1;/p-1
InChIKeyLEHATRNHVLQSJH-UHFFFAOYSA-M
XLogP-0.95
TPSA79.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.27
LogP ≤ 5-0.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

N,N-dimethyl-N'-[5-methyl-3-[2-(3-nitrophenyl)-2-oxoethyl]-1,3,4-thiadiazol-3-ium-2-yl]methanimidamide bromide
CID 135409995
2-(2,3-dimethylpyridin-1-ium-1-yl)-1-(3-nitrophenyl)ethanone
CID 3520415
2-[3-[2-(dimethylamino)acetyl]pyridin-1-ium-1-yl]-1-(3-nitrophenyl)ethanone bromide
CID 170895828
1-(3-nitrophenyl)-2-pyridin-1-ium-1-ylethanone iodide
CID 2768642
2-(6-methylquinolin-1-ium-1-yl)-1-(3-nitrophenyl)ethanone bromide
CID 44721774
2-(dimethylamino)-1-(3-nitrophenyl)ethanone
CID 43219662
1-(3-nitrophenyl)-2-quinolin-1-ium-1-ylethanone
CID 3991793
1-(3-nitrophenyl)-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-3-ium-3-yl)ethanone bromide
CID 11639550
2-isoquinolin-2-ium-2-yl-1-(3-nitrophenyl)ethanone;hydrobromide
CID 126957896
1-[2-(3-nitrophenyl)-2-oxoethyl]pyridin-1-ium-3-carboxamide
CID 4031039
2-[methyl(2-methylbutan-2-yl)amino]-1-(3-nitrophenyl)ethanone
CID 63965089
2-[2-(3-nitrophenyl)pyridin-1-ium-1-yl]-1-phenylethanone
CID 139731365

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-N'-[3-[2-(3-nitrophenyl)-2-oxoethyl]-1,3-thiazol-3-ium-2-yl]methanimidamide bromide?
The IUPAC name of N,N-dimethyl-N'-[3-[2-(3-nitrophenyl)-2-oxoethyl]-1,3-thiazol-3-ium-2-yl]methanimidamide bromide (CID 135409997) is N,N-dimethyl-N'-[3-[2-(3-nitrophenyl)-2-oxoethyl]-1,3-thiazol-3-ium-2-yl]methanimidamide bromide.
What is the SMILES notation for N,N-dimethyl-N'-[3-[2-(3-nitrophenyl)-2-oxoethyl]-1,3-thiazol-3-ium-2-yl]methanimidamide bromide?
The canonical SMILES for N,N-dimethyl-N'-[3-[2-(3-nitrophenyl)-2-oxoethyl]-1,3-thiazol-3-ium-2-yl]methanimidamide bromide is CN(C)/C=N/c1scc[n+]1CC(=O)c1cccc([N+](=O)[O-])c1.[Br-].
What is the InChIKey of N,N-dimethyl-N'-[3-[2-(3-nitrophenyl)-2-oxoethyl]-1,3-thiazol-3-ium-2-yl]methanimidamide bromide?
The InChIKey is LEHATRNHVLQSJH-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H15N4O3S.BrH/c1-16(2)10-15-14-17(6-7-22-14)9-13(19)11-4-3-5-12(8-11)18(20)21;/h3-8,10H,9H2,1-2H3;1H/q+1;/p-1.
What are the key properties of N,N-dimethyl-N'-[3-[2-(3-nitrophenyl)-2-oxoethyl]-1,3-thiazol-3-ium-2-yl]methanimidamide bromide?
N,N-dimethyl-N'-[3-[2-(3-nitrophenyl)-2-oxoethyl]-1,3-thiazol-3-ium-2-yl]methanimidamide bromide has a molecular weight of 399.27 g/mol, XLogP of -0.95, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-N'-[3-[2-(3-nitrophenyl)-2-oxoethyl]-1,3-thiazol-3-ium-2-yl]methanimidamide bromide is sourced from PubChem (CID 135409997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).