N-(4-amino-4-sulfanylidenebutan-2-yl)-2-hydroxy-4-methoxy-N-methylbenzamide

C13H18N2O3S — CID 63223234

IUPACN-(4-amino-4-sulfanylidenebutan-2-yl)-2-hydroxy-4-methoxy-N-methylbenzamide
SMILESCOc1ccc(C(=O)N(C)C(C)CC(N)=S)c(O)c1
InChIInChI=1S/C13H18N2O3S/c1-8(6-12(14)19)15(2)13(17)10-5-4-9(18-3)7-11(10)16/h4-5,7-8,16H,6H2,1-3H3,(H2,14,19)
InChIKeyOLANXOOZUVOSAJ-UHFFFAOYSA-N
MW282.37 g/mol
LogP1.54
Rot. Bonds5

About N-(4-amino-4-sulfanylidenebutan-2-yl)-2-hydroxy-4-methoxy-N-methylbenzamide

N-(4-amino-4-sulfanylidenebutan-2-yl)-2-hydroxy-4-methoxy-N-methylbenzamide (PubChem CID 63223234) has the molecular formula C13H18N2O3S and a molecular weight of 282.37 g/mol. Its IUPAC name is N-(4-amino-4-sulfanylidenebutan-2-yl)-2-hydroxy-4-methoxy-N-methylbenzamide.

Molecular Properties

Compound NameN-(4-amino-4-sulfanylidenebutan-2-yl)-2-hydroxy-4-methoxy-N-methylbenzamide
PubChem CID63223234
Molecular FormulaC13H18N2O3S
Molecular Weight282.37 g/mol
Exact Mass282.10
IUPAC NameN-(4-amino-4-sulfanylidenebutan-2-yl)-2-hydroxy-4-methoxy-N-methylbenzamide
SMILESCOc1ccc(C(=O)N(C)C(C)CC(N)=S)c(O)c1
InChIInChI=1S/C13H18N2O3S/c1-8(6-12(14)19)15(2)13(17)10-5-4-9(18-3)7-11(10)16/h4-5,7-8,16H,6H2,1-3H3,(H2,14,19)
InChIKeyOLANXOOZUVOSAJ-UHFFFAOYSA-N
XLogP1.54
TPSA75.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.37
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(4-amino-4-sulfanylidenebutan-2-yl)-2,4-dimethoxy-N-methylbenzamide
CID 63223316
2-hydroxy-4-methoxy-N-methyl-N-pentan-2-ylbenzamide
CID 43430281
N-(1-amino-1-hydroxyiminopropan-2-yl)-2-hydroxy-4-methoxy-N-methylbenzamide
CID 76928324
N-(4-amino-4-sulfanylidenebutan-2-yl)-2,4-dibromo-N-methylbenzamide
CID 114018352
N-(4-amino-4-sulfanylidenebutan-2-yl)-4-methoxy-N-methylthiophene-2-carboxamide
CID 81121733
ethane;2-hydroxy-4-methoxy-N,N-dimethylbenzamide
CID 144990982
2-[(2-hydroxy-4-methoxybenzoyl)-methylamino]acetic acid
CID 24711323
N-(4-amino-4-sulfanylidenebutan-2-yl)-N,2-dimethylbenzamide
CID 55174721
N-(3-amino-2-methylpropyl)-N-ethyl-2-hydroxy-4-methoxybenzamide
CID 54987801
N-(1-aminopropan-2-yl)-2,4-dimethoxy-N-methylbenzamide
CID 112701391
2-amino-4-methoxy-N-methyl-N-(3-methylbutan-2-yl)benzamide
CID 113305134
N-(2-aminoethyl)-N-ethyl-2-hydroxy-4-methoxybenzamide
CID 61351225

Frequently Asked Questions

What is the IUPAC name of N-(4-amino-4-sulfanylidenebutan-2-yl)-2-hydroxy-4-methoxy-N-methylbenzamide?
The IUPAC name of N-(4-amino-4-sulfanylidenebutan-2-yl)-2-hydroxy-4-methoxy-N-methylbenzamide (CID 63223234) is N-(4-amino-4-sulfanylidenebutan-2-yl)-2-hydroxy-4-methoxy-N-methylbenzamide.
What is the SMILES notation for N-(4-amino-4-sulfanylidenebutan-2-yl)-2-hydroxy-4-methoxy-N-methylbenzamide?
The canonical SMILES for N-(4-amino-4-sulfanylidenebutan-2-yl)-2-hydroxy-4-methoxy-N-methylbenzamide is COc1ccc(C(=O)N(C)C(C)CC(N)=S)c(O)c1.
What is the InChIKey of N-(4-amino-4-sulfanylidenebutan-2-yl)-2-hydroxy-4-methoxy-N-methylbenzamide?
The InChIKey is OLANXOOZUVOSAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3S/c1-8(6-12(14)19)15(2)13(17)10-5-4-9(18-3)7-11(10)16/h4-5,7-8,16H,6H2,1-3H3,(H2,14,19).
What are the key properties of N-(4-amino-4-sulfanylidenebutan-2-yl)-2-hydroxy-4-methoxy-N-methylbenzamide?
N-(4-amino-4-sulfanylidenebutan-2-yl)-2-hydroxy-4-methoxy-N-methylbenzamide has a molecular weight of 282.37 g/mol, XLogP of 1.54, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-amino-4-sulfanylidenebutan-2-yl)-2-hydroxy-4-methoxy-N-methylbenzamide is sourced from PubChem (CID 63223234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).