N-(1-amino-2-methyl-1-sulfanylidenebutan-2-yl)-2,3-dimethoxybenzamide

C14H20N2O3S — CID 61120213

IUPACN-(1-amino-2-methyl-1-sulfanylidenebutan-2-yl)-2,3-dimethoxybenzamide
SMILESCCC(C)(NC(=O)c1cccc(OC)c1OC)C(N)=S
InChIInChI=1S/C14H20N2O3S/c1-5-14(2,13(15)20)16-12(17)9-7-6-8-10(18-3)11(9)19-4/h6-8H,5H2,1-4H3,(H2,15,20)(H,16,17)
InChIKeyCFQIXIJQFMGKEP-UHFFFAOYSA-N
MW296.39 g/mol
LogP1.89
Rot. Bonds6

About N-(1-amino-2-methyl-1-sulfanylidenebutan-2-yl)-2,3-dimethoxybenzamide

N-(1-amino-2-methyl-1-sulfanylidenebutan-2-yl)-2,3-dimethoxybenzamide (PubChem CID 61120213) has the molecular formula C14H20N2O3S and a molecular weight of 296.39 g/mol. Its IUPAC name is N-(1-amino-2-methyl-1-sulfanylidenebutan-2-yl)-2,3-dimethoxybenzamide.

Molecular Properties

Compound NameN-(1-amino-2-methyl-1-sulfanylidenebutan-2-yl)-2,3-dimethoxybenzamide
PubChem CID61120213
Molecular FormulaC14H20N2O3S
Molecular Weight296.39 g/mol
Exact Mass296.12
IUPAC NameN-(1-amino-2-methyl-1-sulfanylidenebutan-2-yl)-2,3-dimethoxybenzamide
SMILESCCC(C)(NC(=O)c1cccc(OC)c1OC)C(N)=S
InChIInChI=1S/C14H20N2O3S/c1-5-14(2,13(15)20)16-12(17)9-7-6-8-10(18-3)11(9)19-4/h6-8H,5H2,1-4H3,(H2,15,20)(H,16,17)
InChIKeyCFQIXIJQFMGKEP-UHFFFAOYSA-N
XLogP1.89
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.39
LogP ≤ 51.89
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-(1-amino-2-methylbutan-2-yl)-2,3-dimethoxybenzamide
CID 64550717
N-[(3S)-3-hydroxy-2-methylbutan-2-yl]-2,3-dimethoxybenzamide
CID 97254550
N-[(3R)-3-hydroxy-2-methylbutan-2-yl]-2,3-dimethoxybenzamide
CID 97254551
N-(1-chloro-2-methylbutan-2-yl)-2,3-dimethoxybenzamide
CID 113273131
2,3-dimethoxybenzamide;hydrate
CID 141005510
N-(1-amino-2-methyl-1-sulfanylidenebutan-2-yl)-3-methoxythiophene-2-carboxamide
CID 81122517
2-amino-3-methoxy-N-(3-methylpentan-3-yl)benzamide
CID 114174079
N-(2-amino-2-methylpropyl)-2,3-dimethoxybenzamide;hydrochloride
CID 119630210
N-(1-amino-2-methyl-1-sulfanylidenebutan-2-yl)-3-fluoro-4-methoxybenzamide
CID 62919550
N-(4-amino-4-sulfanylidenebutan-2-yl)-2,3-dimethoxybenzamide
CID 62092430
N-(2-hydroxy-2-methylpropyl)-2,3-dimethoxybenzamide
CID 65110006
3-methoxy-2-(2-methylbutan-2-yl)benzamide
CID 146620823

Frequently Asked Questions

What is the IUPAC name of N-(1-amino-2-methyl-1-sulfanylidenebutan-2-yl)-2,3-dimethoxybenzamide?
The IUPAC name of N-(1-amino-2-methyl-1-sulfanylidenebutan-2-yl)-2,3-dimethoxybenzamide (CID 61120213) is N-(1-amino-2-methyl-1-sulfanylidenebutan-2-yl)-2,3-dimethoxybenzamide.
What is the SMILES notation for N-(1-amino-2-methyl-1-sulfanylidenebutan-2-yl)-2,3-dimethoxybenzamide?
The canonical SMILES for N-(1-amino-2-methyl-1-sulfanylidenebutan-2-yl)-2,3-dimethoxybenzamide is CCC(C)(NC(=O)c1cccc(OC)c1OC)C(N)=S.
What is the InChIKey of N-(1-amino-2-methyl-1-sulfanylidenebutan-2-yl)-2,3-dimethoxybenzamide?
The InChIKey is CFQIXIJQFMGKEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3S/c1-5-14(2,13(15)20)16-12(17)9-7-6-8-10(18-3)11(9)19-4/h6-8H,5H2,1-4H3,(H2,15,20)(H,16,17).
What are the key properties of N-(1-amino-2-methyl-1-sulfanylidenebutan-2-yl)-2,3-dimethoxybenzamide?
N-(1-amino-2-methyl-1-sulfanylidenebutan-2-yl)-2,3-dimethoxybenzamide has a molecular weight of 296.39 g/mol, XLogP of 1.89, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-amino-2-methyl-1-sulfanylidenebutan-2-yl)-2,3-dimethoxybenzamide is sourced from PubChem (CID 61120213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).