N-(4-amino-4-sulfanylidenebutan-2-yl)-3,4-dimethoxybenzamide

C13H18N2O3S — CID 62093873

IUPACN-(4-amino-4-sulfanylidenebutan-2-yl)-3,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)NC(C)CC(N)=S)cc1OC
InChIInChI=1S/C13H18N2O3S/c1-8(6-12(14)19)15-13(16)9-4-5-10(17-2)11(7-9)18-3/h4-5,7-8H,6H2,1-3H3,(H2,14,19)(H,15,16)
InChIKeySCGGSPFYJCWYLS-UHFFFAOYSA-N
MW282.37 g/mol
LogP1.50
Rot. Bonds6

About N-(4-amino-4-sulfanylidenebutan-2-yl)-3,4-dimethoxybenzamide

N-(4-amino-4-sulfanylidenebutan-2-yl)-3,4-dimethoxybenzamide (PubChem CID 62093873) 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)-3,4-dimethoxybenzamide.

Molecular Properties

Compound NameN-(4-amino-4-sulfanylidenebutan-2-yl)-3,4-dimethoxybenzamide
PubChem CID62093873
Molecular FormulaC13H18N2O3S
Molecular Weight282.37 g/mol
Exact Mass282.10
IUPAC NameN-(4-amino-4-sulfanylidenebutan-2-yl)-3,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)NC(C)CC(N)=S)cc1OC
InChIInChI=1S/C13H18N2O3S/c1-8(6-12(14)19)15-13(16)9-4-5-10(17-2)11(7-9)18-3/h4-5,7-8H,6H2,1-3H3,(H2,14,19)(H,15,16)
InChIKeySCGGSPFYJCWYLS-UHFFFAOYSA-N
XLogP1.50
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.37
LogP ≤ 51.50
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-aminooxypropan-2-yl)-3,4-dimethoxybenzamide
CID 112501675
3,4-dimethoxy-N-(1-phenylpropan-2-yl)benzamide
CID 2843229
N-[(2S)-butan-2-yl]-3-ethoxy-4-methoxybenzamide
CID 94335981
N-(4-amino-4-sulfanylidenebutan-2-yl)-2,3-dimethoxybenzamide
CID 62092430
methyl (2S)-2-[(3,4-dimethoxybenzoyl)amino]-3-hydroxypropanoate
CID 9277507
N-(4-hydroxybutan-2-yl)-3-methoxy-4-propan-2-yloxybenzamide
CID 71847725
N-[(2S)-1-aminopropan-2-yl]-3-methoxy-4-(3-methylbutoxy)benzamide
CID 120505097
N-(1-bromo-3-methylbutan-2-yl)-3,4-dimethoxybenzamide
CID 113275998
N-[(2S)-1-aminopropan-2-yl]-3-methoxy-4-methylbenzamide
CID 120507834
3-amino-N-[(2S)-butan-2-yl]-4-methoxybenzamide
CID 28690052
N-[(2S)-1-aminopropan-2-yl]-3-methoxy-4-[2-oxo-2-(propan-2-ylamino)ethoxy]benzamide
CID 120507137
N-(4-aminobutan-2-yl)-4-fluoro-3-methoxybenzamide
CID 81283356

Frequently Asked Questions

What is the IUPAC name of N-(4-amino-4-sulfanylidenebutan-2-yl)-3,4-dimethoxybenzamide?
The IUPAC name of N-(4-amino-4-sulfanylidenebutan-2-yl)-3,4-dimethoxybenzamide (CID 62093873) is N-(4-amino-4-sulfanylidenebutan-2-yl)-3,4-dimethoxybenzamide.
What is the SMILES notation for N-(4-amino-4-sulfanylidenebutan-2-yl)-3,4-dimethoxybenzamide?
The canonical SMILES for N-(4-amino-4-sulfanylidenebutan-2-yl)-3,4-dimethoxybenzamide is COc1ccc(C(=O)NC(C)CC(N)=S)cc1OC.
What is the InChIKey of N-(4-amino-4-sulfanylidenebutan-2-yl)-3,4-dimethoxybenzamide?
The InChIKey is SCGGSPFYJCWYLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3S/c1-8(6-12(14)19)15-13(16)9-4-5-10(17-2)11(7-9)18-3/h4-5,7-8H,6H2,1-3H3,(H2,14,19)(H,15,16).
What are the key properties of N-(4-amino-4-sulfanylidenebutan-2-yl)-3,4-dimethoxybenzamide?
N-(4-amino-4-sulfanylidenebutan-2-yl)-3,4-dimethoxybenzamide has a molecular weight of 282.37 g/mol, XLogP of 1.50, 6 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)-3,4-dimethoxybenzamide is sourced from PubChem (CID 62093873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).