N'-hydroxy-2,2-dimethyl-4-(4-methylsulfanylanilino)butanimidamide

C13H21N3OS — CID 77061906

IUPACN'-hydroxy-2,2-dimethyl-4-(4-methylsulfanylanilino)butanimidamide
SMILESCSc1ccc(NCCC(C)(C)C(N)=NO)cc1
InChIInChI=1S/C13H21N3OS/c1-13(2,12(14)16-17)8-9-15-10-4-6-11(18-3)7-5-10/h4-7,15,17H,8-9H2,1-3H3,(H2,14,16)
InChIKeyYJCUEXXEZVGBNX-UHFFFAOYSA-N
MW267.40 g/mol
LogP2.98
Rot. Bonds6

About N'-hydroxy-2,2-dimethyl-4-(4-methylsulfanylanilino)butanimidamide

N'-hydroxy-2,2-dimethyl-4-(4-methylsulfanylanilino)butanimidamide (PubChem CID 77061906) has the molecular formula C13H21N3OS and a molecular weight of 267.40 g/mol. Its IUPAC name is N'-hydroxy-2,2-dimethyl-4-(4-methylsulfanylanilino)butanimidamide.

Molecular Properties

Compound NameN'-hydroxy-2,2-dimethyl-4-(4-methylsulfanylanilino)butanimidamide
PubChem CID77061906
Molecular FormulaC13H21N3OS
Molecular Weight267.40 g/mol
Exact Mass267.14
IUPAC NameN'-hydroxy-2,2-dimethyl-4-(4-methylsulfanylanilino)butanimidamide
SMILESCSc1ccc(NCCC(C)(C)C(N)=NO)cc1
InChIInChI=1S/C13H21N3OS/c1-13(2,12(14)16-17)8-9-15-10-4-6-11(18-3)7-5-10/h4-7,15,17H,8-9H2,1-3H3,(H2,14,16)
InChIKeyYJCUEXXEZVGBNX-UHFFFAOYSA-N
XLogP2.98
TPSA70.64 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.40
LogP ≤ 52.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

N'-hydroxy-2,2-dimethyl-6-(4-methylsulfanylanilino)hexanimidamide
CID 106710965
4-(3,4-dichloroanilino)-N'-hydroxy-2,2-dimethylbutanimidamide
CID 77061870
4-(4-bromo-3-methylanilino)-N'-hydroxy-2,2-dimethylbutanimidamide
CID 77062127
5-(3,4-dimethylanilino)-N'-hydroxy-2,2-dimethylpentanimidamide
CID 77063963
4-(3-fluoro-5-methylanilino)-N'-hydroxy-2,2-dimethylbutanimidamide
CID 79049505
N'-hydroxy-2,2-dimethyl-4-(2,3,4-trifluoroanilino)butanimidamide
CID 77062052
6-(3-fluoro-4-methylanilino)-N'-hydroxy-2,2-dimethylhexanimidamide
CID 106711027
5-(3-bromo-4-fluoroanilino)-N'-hydroxy-2,2-dimethylpentanimidamide
CID 104779738
5-(4-fluoro-3-methylanilino)-N'-hydroxy-2,2-dimethylpentanimidamide
CID 77063562
2,2-dimethyl-N'-(4-methylsulfanylphenyl)butane-1,4-diamine
CID 115204721
4-[4-chloro-3-(trifluoromethyl)anilino]-N'-hydroxy-2,2-dimethylbutanimidamide
CID 77062121
4-(4-bromo-3,5-dimethylanilino)-N'-hydroxy-2,2-dimethylbutanimidamide
CID 107575376

Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-2,2-dimethyl-4-(4-methylsulfanylanilino)butanimidamide?
The IUPAC name of N'-hydroxy-2,2-dimethyl-4-(4-methylsulfanylanilino)butanimidamide (CID 77061906) is N'-hydroxy-2,2-dimethyl-4-(4-methylsulfanylanilino)butanimidamide.
What is the SMILES notation for N'-hydroxy-2,2-dimethyl-4-(4-methylsulfanylanilino)butanimidamide?
The canonical SMILES for N'-hydroxy-2,2-dimethyl-4-(4-methylsulfanylanilino)butanimidamide is CSc1ccc(NCCC(C)(C)C(N)=NO)cc1.
What is the InChIKey of N'-hydroxy-2,2-dimethyl-4-(4-methylsulfanylanilino)butanimidamide?
The InChIKey is YJCUEXXEZVGBNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3OS/c1-13(2,12(14)16-17)8-9-15-10-4-6-11(18-3)7-5-10/h4-7,15,17H,8-9H2,1-3H3,(H2,14,16).
What are the key properties of N'-hydroxy-2,2-dimethyl-4-(4-methylsulfanylanilino)butanimidamide?
N'-hydroxy-2,2-dimethyl-4-(4-methylsulfanylanilino)butanimidamide has a molecular weight of 267.40 g/mol, XLogP of 2.98, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-2,2-dimethyl-4-(4-methylsulfanylanilino)butanimidamide is sourced from PubChem (CID 77061906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).