N,N-dimethyl-N'-[5-methyl-3-[2-(3-nitrophenyl)-2-oxoethyl]-1,3,4-thiadiazol-3-ium-2-yl]methanimidamide bromide

C14H16BrN5O3S — CID 135409995

IUPACN,N-dimethyl-N'-[5-methyl-3-[2-(3-nitrophenyl)-2-oxoethyl]-1,3,4-thiadiazol-3-ium-2-yl]methanimidamide bromide
SMILESCc1n[n+](CC(=O)c2cccc([N+](=O)[O-])c2)c(/N=C/N(C)C)s1.[Br-]
InChIInChI=1S/C14H16N5O3S.BrH/c1-10-16-18(14(23-10)15-9-17(2)3)8-13(20)11-5-4-6-12(7-11)19(21)22;/h4-7,9H,8H2,1-3H3;1H/q+1;/p-1
InChIKeyIHHJLOXCUVYHSE-UHFFFAOYSA-M
MW414.29 g/mol
LogP-1.24
Rot. Bonds6

About N,N-dimethyl-N'-[5-methyl-3-[2-(3-nitrophenyl)-2-oxoethyl]-1,3,4-thiadiazol-3-ium-2-yl]methanimidamide bromide

N,N-dimethyl-N'-[5-methyl-3-[2-(3-nitrophenyl)-2-oxoethyl]-1,3,4-thiadiazol-3-ium-2-yl]methanimidamide bromide (PubChem CID 135409995) has the molecular formula C14H16BrN5O3S and a molecular weight of 414.29 g/mol. Its IUPAC name is N,N-dimethyl-N'-[5-methyl-3-[2-(3-nitrophenyl)-2-oxoethyl]-1,3,4-thiadiazol-3-ium-2-yl]methanimidamide bromide.

Molecular Properties

Compound NameN,N-dimethyl-N'-[5-methyl-3-[2-(3-nitrophenyl)-2-oxoethyl]-1,3,4-thiadiazol-3-ium-2-yl]methanimidamide bromide
PubChem CID135409995
Molecular FormulaC14H16BrN5O3S
Molecular Weight414.29 g/mol
Exact Mass413.02
IUPAC NameN,N-dimethyl-N'-[5-methyl-3-[2-(3-nitrophenyl)-2-oxoethyl]-1,3,4-thiadiazol-3-ium-2-yl]methanimidamide bromide
SMILESCc1n[n+](CC(=O)c2cccc([N+](=O)[O-])c2)c(/N=C/N(C)C)s1.[Br-]
InChIInChI=1S/C14H16N5O3S.BrH/c1-10-16-18(14(23-10)15-9-17(2)3)8-13(20)11-5-4-6-12(7-11)19(21)22;/h4-7,9H,8H2,1-3H3;1H/q+1;/p-1
InChIKeyIHHJLOXCUVYHSE-UHFFFAOYSA-M
XLogP-1.24
TPSA92.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.29
LogP ≤ 5-1.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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'}

Analyze N,N-dimethyl-N'-[5-methyl-3-[2-(3-nitrophenyl)-2-oxoethyl]-1,3,4-thiadiazol-3-ium-2-yl]methanimidamide bromide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N,N-dimethyl-N'-[3-[2-(3-nitrophenyl)-2-oxoethyl]-1,3-thiazol-3-ium-2-yl]methanimidamide bromide
CID 135409997
2-(dimethylamino)-1-(3-nitrophenyl)ethanone
CID 43219662
1-(3-nitrophenyl)-2-pyridin-1-ium-1-ylethanone iodide
CID 2768642
2-[3-[2-(dimethylamino)acetyl]pyridin-1-ium-1-yl]-1-(3-nitrophenyl)ethanone bromide
CID 170895828
2-(2,3-dimethylpyridin-1-ium-1-yl)-1-(3-nitrophenyl)ethanone
CID 3520415
azane;2-bromo-1-(3-nitrophenyl)ethanone
CID 162313108
4-bromo-1-(3-nitrophenyl)butan-1-one
CID 146315331
1-(3-nitrophenyl)hexan-1-one
CID 12026868
2-chloro-1-(3-nitrophenyl)ethanone
CID 7437
2-[methyl-[2-(3-nitrophenyl)-2-oxoethyl]amino]acetamide
CID 62050793
2-(6-methylquinolin-1-ium-1-yl)-1-(3-nitrophenyl)ethanone bromide
CID 44721774
(3,4-dimethylphenyl)-(3-nitrophenyl)methanone
CID 3084858

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-N'-[5-methyl-3-[2-(3-nitrophenyl)-2-oxoethyl]-1,3,4-thiadiazol-3-ium-2-yl]methanimidamide bromide?
The IUPAC name of N,N-dimethyl-N'-[5-methyl-3-[2-(3-nitrophenyl)-2-oxoethyl]-1,3,4-thiadiazol-3-ium-2-yl]methanimidamide bromide (CID 135409995) is N,N-dimethyl-N'-[5-methyl-3-[2-(3-nitrophenyl)-2-oxoethyl]-1,3,4-thiadiazol-3-ium-2-yl]methanimidamide bromide.
What is the SMILES notation for N,N-dimethyl-N'-[5-methyl-3-[2-(3-nitrophenyl)-2-oxoethyl]-1,3,4-thiadiazol-3-ium-2-yl]methanimidamide bromide?
The canonical SMILES for N,N-dimethyl-N'-[5-methyl-3-[2-(3-nitrophenyl)-2-oxoethyl]-1,3,4-thiadiazol-3-ium-2-yl]methanimidamide bromide is Cc1n[n+](CC(=O)c2cccc([N+](=O)[O-])c2)c(/N=C/N(C)C)s1.[Br-].
What is the InChIKey of N,N-dimethyl-N'-[5-methyl-3-[2-(3-nitrophenyl)-2-oxoethyl]-1,3,4-thiadiazol-3-ium-2-yl]methanimidamide bromide?
The InChIKey is IHHJLOXCUVYHSE-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H16N5O3S.BrH/c1-10-16-18(14(23-10)15-9-17(2)3)8-13(20)11-5-4-6-12(7-11)19(21)22;/h4-7,9H,8H2,1-3H3;1H/q+1;/p-1.
What are the key properties of N,N-dimethyl-N'-[5-methyl-3-[2-(3-nitrophenyl)-2-oxoethyl]-1,3,4-thiadiazol-3-ium-2-yl]methanimidamide bromide?
N,N-dimethyl-N'-[5-methyl-3-[2-(3-nitrophenyl)-2-oxoethyl]-1,3,4-thiadiazol-3-ium-2-yl]methanimidamide bromide has a molecular weight of 414.29 g/mol, XLogP of -1.24, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-N'-[5-methyl-3-[2-(3-nitrophenyl)-2-oxoethyl]-1,3,4-thiadiazol-3-ium-2-yl]methanimidamide bromide is sourced from PubChem (CID 135409995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).