N-(3-amino-5-bromo-2-methanimidoylphenyl)-4-methylbenzenesulfinamide

C14H14BrN3OS — CID 143903811

IUPACN-(3-amino-5-bromo-2-methanimidoylphenyl)-4-methylbenzenesulfinamide
SMILES[H]/N=C/c1c(N)cc(Br)cc1NS(=O)c1ccc(C)cc1
InChIInChI=1S/C14H14BrN3OS/c1-9-2-4-11(5-3-9)20(19)18-14-7-10(15)6-13(17)12(14)8-16/h2-8,16,18H,17H2,1H3/b16-8+
InChIKeyNMCAGXFQQVBKCP-LZYBPNLTSA-N
MW352.26 g/mol
LogP3.47
Rot. Bonds4

About N-(3-amino-5-bromo-2-methanimidoylphenyl)-4-methylbenzenesulfinamide

N-(3-amino-5-bromo-2-methanimidoylphenyl)-4-methylbenzenesulfinamide (PubChem CID 143903811) has the molecular formula C14H14BrN3OS and a molecular weight of 352.26 g/mol. Its IUPAC name is N-(3-amino-5-bromo-2-methanimidoylphenyl)-4-methylbenzenesulfinamide.

Molecular Properties

Compound NameN-(3-amino-5-bromo-2-methanimidoylphenyl)-4-methylbenzenesulfinamide
PubChem CID143903811
Molecular FormulaC14H14BrN3OS
Molecular Weight352.26 g/mol
Exact Mass351.00
IUPAC NameN-(3-amino-5-bromo-2-methanimidoylphenyl)-4-methylbenzenesulfinamide
SMILES[H]/N=C/c1c(N)cc(Br)cc1NS(=O)c1ccc(C)cc1
InChIInChI=1S/C14H14BrN3OS/c1-9-2-4-11(5-3-9)20(19)18-14-7-10(15)6-13(17)12(14)8-16/h2-8,16,18H,17H2,1H3/b16-8+
InChIKeyNMCAGXFQQVBKCP-LZYBPNLTSA-N
XLogP3.47
TPSA78.97 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.26
LogP ≤ 53.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

5-bromo-2-methanimidoyl-3-methoxyaniline
CID 130265419
5-bromo-3-chloro-2-methanimidoylaniline
CID 142525123
3-bromo-2-methanimidoyl-5-methylaniline
CID 142352138
ethyl 3-amino-5-bromo-2-methanimidoylbenzoate
CID 156711204
N-(4-bromo-2-methylphenyl)benzenesulfinamide;ethane
CID 143024754
2-methanimidoyl-4-(4-methylphenyl)aniline
CID 145157204
ethane;2-methanimidoyl-3,4,5-trimethylaniline
CID 169182413
N-(3-amino-2-methanimidoylphenyl)-2-methylpropanamide
CID 156811982
2-chloro-3-methanimidoyl-1-N-methylbenzene-1,4-diamine
CID 134297751
N-(4-chlorophenyl)-4-methylbenzenesulfinamide
CID 581510
3-chloro-2-methanimidoyl-4-methylaniline
CID 89070323
2-amino-4,6-dibromo-N-(2,5-dimethylphenyl)benzenesulfonamide
CID 43257318

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-5-bromo-2-methanimidoylphenyl)-4-methylbenzenesulfinamide?
The IUPAC name of N-(3-amino-5-bromo-2-methanimidoylphenyl)-4-methylbenzenesulfinamide (CID 143903811) is N-(3-amino-5-bromo-2-methanimidoylphenyl)-4-methylbenzenesulfinamide.
What is the SMILES notation for N-(3-amino-5-bromo-2-methanimidoylphenyl)-4-methylbenzenesulfinamide?
The canonical SMILES for N-(3-amino-5-bromo-2-methanimidoylphenyl)-4-methylbenzenesulfinamide is [H]/N=C/c1c(N)cc(Br)cc1NS(=O)c1ccc(C)cc1.
What is the InChIKey of N-(3-amino-5-bromo-2-methanimidoylphenyl)-4-methylbenzenesulfinamide?
The InChIKey is NMCAGXFQQVBKCP-LZYBPNLTSA-N. The full InChI is InChI=1S/C14H14BrN3OS/c1-9-2-4-11(5-3-9)20(19)18-14-7-10(15)6-13(17)12(14)8-16/h2-8,16,18H,17H2,1H3/b16-8+.
What are the key properties of N-(3-amino-5-bromo-2-methanimidoylphenyl)-4-methylbenzenesulfinamide?
N-(3-amino-5-bromo-2-methanimidoylphenyl)-4-methylbenzenesulfinamide has a molecular weight of 352.26 g/mol, XLogP of 3.47, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-5-bromo-2-methanimidoylphenyl)-4-methylbenzenesulfinamide is sourced from PubChem (CID 143903811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).