N'-hydroxy-4-[methyl(1-methylsulfanylpropan-2-yl)amino]quinoline-3-carboximidamide

C15H20N4OS — CID 115985950

IUPACN'-hydroxy-4-[methyl(1-methylsulfanylpropan-2-yl)amino]quinoline-3-carboximidamide
SMILESCSCC(C)N(C)c1c(/C(N)=N/O)cnc2ccccc12
InChIInChI=1S/C15H20N4OS/c1-10(9-21-3)19(2)14-11-6-4-5-7-13(11)17-8-12(14)15(16)18-20/h4-8,10,20H,9H2,1-3H3,(H2,16,18)
InChIKeySEDNNELTTLDDHL-UHFFFAOYSA-N
MW304.42 g/mol
LogP2.52
Rot. Bonds5

About N'-hydroxy-4-[methyl(1-methylsulfanylpropan-2-yl)amino]quinoline-3-carboximidamide

N'-hydroxy-4-[methyl(1-methylsulfanylpropan-2-yl)amino]quinoline-3-carboximidamide (PubChem CID 115985950) has the molecular formula C15H20N4OS and a molecular weight of 304.42 g/mol. Its IUPAC name is N'-hydroxy-4-[methyl(1-methylsulfanylpropan-2-yl)amino]quinoline-3-carboximidamide.

Molecular Properties

Compound NameN'-hydroxy-4-[methyl(1-methylsulfanylpropan-2-yl)amino]quinoline-3-carboximidamide
PubChem CID115985950
Molecular FormulaC15H20N4OS
Molecular Weight304.42 g/mol
Exact Mass304.14
IUPAC NameN'-hydroxy-4-[methyl(1-methylsulfanylpropan-2-yl)amino]quinoline-3-carboximidamide
SMILESCSCC(C)N(C)c1c(/C(N)=N/O)cnc2ccccc12
InChIInChI=1S/C15H20N4OS/c1-10(9-21-3)19(2)14-11-6-4-5-7-13(11)17-8-12(14)15(16)18-20/h4-8,10,20H,9H2,1-3H3,(H2,16,18)
InChIKeySEDNNELTTLDDHL-UHFFFAOYSA-N
XLogP2.52
TPSA74.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.42
LogP ≤ 52.52
H-Bond Donors ≤ 52
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': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[butan-2-yl(methyl)amino]-N'-hydroxyquinoline-3-carboximidamide
CID 43669797
4-[2-(dimethylamino)ethyl-methylamino]-N'-hydroxyquinoline-3-carboximidamide
CID 77017337
4-[butan-2-yl(methyl)amino]quinoline-3-carboximidamide
CID 43669816
4-butan-2-yloxy-N'-hydroxyquinoline-3-carboximidamide
CID 54944051
N'-hydroxy-4-(3-methylbutylsulfanyl)quinoline-3-carboximidamide
CID 107749788
N'-hydroxy-4-methoxyquinoline-3-carboximidamide
CID 43669877
2-[(3-carbamoylquinolin-4-yl)-methylamino]propanoic acid
CID 62637373
4-[1-cyanopropan-2-yl(methyl)amino]quinoline-3-carboxylic acid
CID 63228175
4-[methyl(propan-2-yl)amino]quinoline-3-carboxylic acid
CID 61339360
4-hexoxy-N'-hydroxyquinoline-3-carboximidamide
CID 43669911
4-[ethyl(propan-2-yl)amino]quinoline-3-carbothioamide
CID 43669634
4-[methyl(2-methylbutyl)amino]quinoline-3-carbothioamide
CID 43669646

Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-4-[methyl(1-methylsulfanylpropan-2-yl)amino]quinoline-3-carboximidamide?
The IUPAC name of N'-hydroxy-4-[methyl(1-methylsulfanylpropan-2-yl)amino]quinoline-3-carboximidamide (CID 115985950) is N'-hydroxy-4-[methyl(1-methylsulfanylpropan-2-yl)amino]quinoline-3-carboximidamide.
What is the SMILES notation for N'-hydroxy-4-[methyl(1-methylsulfanylpropan-2-yl)amino]quinoline-3-carboximidamide?
The canonical SMILES for N'-hydroxy-4-[methyl(1-methylsulfanylpropan-2-yl)amino]quinoline-3-carboximidamide is CSCC(C)N(C)c1c(/C(N)=N/O)cnc2ccccc12.
What is the InChIKey of N'-hydroxy-4-[methyl(1-methylsulfanylpropan-2-yl)amino]quinoline-3-carboximidamide?
The InChIKey is SEDNNELTTLDDHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4OS/c1-10(9-21-3)19(2)14-11-6-4-5-7-13(11)17-8-12(14)15(16)18-20/h4-8,10,20H,9H2,1-3H3,(H2,16,18).
What are the key properties of N'-hydroxy-4-[methyl(1-methylsulfanylpropan-2-yl)amino]quinoline-3-carboximidamide?
N'-hydroxy-4-[methyl(1-methylsulfanylpropan-2-yl)amino]quinoline-3-carboximidamide has a molecular weight of 304.42 g/mol, XLogP of 2.52, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-4-[methyl(1-methylsulfanylpropan-2-yl)amino]quinoline-3-carboximidamide is sourced from PubChem (CID 115985950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).