2-methanimidoyl-4-methyl-6-methylsulfanylaniline;nitroxyl

C9H13N3OS — CID 164573873

IUPAC2-methanimidoyl-4-methyl-6-methylsulfanylaniline;nitroxyl
SMILESN=O.[H]/N=C/c1cc(C)cc(SC)c1N
InChIInChI=1S/C9H12N2S.HNO/c1-6-3-7(5-10)9(11)8(4-6)12-2;1-2/h3-5,10H,11H2,1-2H3;1H/b10-5+;
InChIKeyFPZLOBJLSBZWNS-OAZHBLANSA-N
MW211.29 g/mol
LogP2.63
Rot. Bonds2

About 2-methanimidoyl-4-methyl-6-methylsulfanylaniline;nitroxyl

2-methanimidoyl-4-methyl-6-methylsulfanylaniline;nitroxyl (PubChem CID 164573873) has the molecular formula C9H13N3OS and a molecular weight of 211.29 g/mol. Its IUPAC name is 2-methanimidoyl-4-methyl-6-methylsulfanylaniline;nitroxyl.

Molecular Properties

Compound Name2-methanimidoyl-4-methyl-6-methylsulfanylaniline;nitroxyl
PubChem CID164573873
Molecular FormulaC9H13N3OS
Molecular Weight211.29 g/mol
Exact Mass211.08
IUPAC Name2-methanimidoyl-4-methyl-6-methylsulfanylaniline;nitroxyl
SMILESN=O.[H]/N=C/c1cc(C)cc(SC)c1N
InChIInChI=1S/C9H12N2S.HNO/c1-6-3-7(5-10)9(11)8(4-6)12-2;1-2/h3-5,10H,11H2,1-2H3;1H/b10-5+;
InChIKeyFPZLOBJLSBZWNS-OAZHBLANSA-N
XLogP2.63
TPSA90.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.29
LogP ≤ 52.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2-amino-3-methanimidoyl-5-methylphenyl) thiohypochlorite
CID 164573702
N-(2-amino-3-methanimidoyl-5-methylphenyl)sulfanyl-N-ethyloxetan-3-amine
CID 167168460
(2-methylsulfanylphenyl)methanimine
CID 88561931
2,4-dimethyl-6-methylsulfanylaniline;methanamine;methane
CID 157177077
2-chloro-6-methanimidoyl-4-methylphenol
CID 143431027
(2-methoxy-3,5-dimethylphenyl)methanimine
CID 176965340
2-methanimidoyl-4-methylbenzaldehyde
CID 22447756
3-bromo-2-methanimidoyl-5-methylaniline
CID 142352138
4-amino-3-benzylsulfanyl-5-methanimidoylbenzaldehyde
CID 164573707
2-methanimidoyl-4-(4-methylphenyl)aniline
CID 145157204
2-bromo-6-methanimidoyl-4-methoxyaniline
CID 167075235
3-methanimidoyl-4-methylaniline
CID 142987257

Frequently Asked Questions

What is the IUPAC name of 2-methanimidoyl-4-methyl-6-methylsulfanylaniline;nitroxyl?
The IUPAC name of 2-methanimidoyl-4-methyl-6-methylsulfanylaniline;nitroxyl (CID 164573873) is 2-methanimidoyl-4-methyl-6-methylsulfanylaniline;nitroxyl.
What is the SMILES notation for 2-methanimidoyl-4-methyl-6-methylsulfanylaniline;nitroxyl?
The canonical SMILES for 2-methanimidoyl-4-methyl-6-methylsulfanylaniline;nitroxyl is N=O.[H]/N=C/c1cc(C)cc(SC)c1N.
What is the InChIKey of 2-methanimidoyl-4-methyl-6-methylsulfanylaniline;nitroxyl?
The InChIKey is FPZLOBJLSBZWNS-OAZHBLANSA-N. The full InChI is InChI=1S/C9H12N2S.HNO/c1-6-3-7(5-10)9(11)8(4-6)12-2;1-2/h3-5,10H,11H2,1-2H3;1H/b10-5+;.
What are the key properties of 2-methanimidoyl-4-methyl-6-methylsulfanylaniline;nitroxyl?
2-methanimidoyl-4-methyl-6-methylsulfanylaniline;nitroxyl has a molecular weight of 211.29 g/mol, XLogP of 2.63, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methanimidoyl-4-methyl-6-methylsulfanylaniline;nitroxyl is sourced from PubChem (CID 164573873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).