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

C13H18N2O3S — CID 62092430

IUPACN-(4-amino-4-sulfanylidenebutan-2-yl)-2,3-dimethoxybenzamide
SMILESCOc1cccc(C(=O)NC(C)CC(N)=S)c1OC
InChIInChI=1S/C13H18N2O3S/c1-8(7-11(14)19)15-13(16)9-5-4-6-10(17-2)12(9)18-3/h4-6,8H,7H2,1-3H3,(H2,14,19)(H,15,16)
InChIKeyGCKLWXFQHRRFPR-UHFFFAOYSA-N
MW282.37 g/mol
LogP1.50
Rot. Bonds6

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

N-(4-amino-4-sulfanylidenebutan-2-yl)-2,3-dimethoxybenzamide (PubChem CID 62092430) 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)-2,3-dimethoxybenzamide.

Molecular Properties

Compound NameN-(4-amino-4-sulfanylidenebutan-2-yl)-2,3-dimethoxybenzamide
PubChem CID62092430
Molecular FormulaC13H18N2O3S
Molecular Weight282.37 g/mol
Exact Mass282.10
IUPAC NameN-(4-amino-4-sulfanylidenebutan-2-yl)-2,3-dimethoxybenzamide
SMILESCOc1cccc(C(=O)NC(C)CC(N)=S)c1OC
InChIInChI=1S/C13H18N2O3S/c1-8(7-11(14)19)15-13(16)9-5-4-6-10(17-2)12(9)18-3/h4-6,8H,7H2,1-3H3,(H2,14,19)(H,15,16)
InChIKeyGCKLWXFQHRRFPR-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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(2,3-dimethoxybenzoyl)amino]butanoic acid
CID 43240642
2,3-dimethoxy-N-[(2R)-4-methylpentan-2-yl]benzamide
CID 837030
3-[(2,3,4-trimethoxybenzoyl)amino]butanoic acid
CID 43410447
N-(4-amino-4-sulfanylidenebutan-2-yl)-3,4-dimethoxybenzamide
CID 62093873
N-[2-[[(2R)-butan-2-yl]carbamoyl]phenyl]-2,3-dimethoxybenzamide
CID 95903703
(3R)-3-[(2-methoxybenzoyl)amino]butanoic acid
CID 93262749
N-(4-amino-4-sulfanylidenebutan-2-yl)quinoxaline-5-carboxamide
CID 104614301
2,3-dimethoxybenzamide;hydrate
CID 141005510
N-[1-[4-(carbamoylamino)phenyl]ethyl]-2,3-dimethoxybenzamide
CID 47034214
N-(1-amino-2-methyl-1-sulfanylidenebutan-2-yl)-2,3-dimethoxybenzamide
CID 61120213
N-(4-amino-4-sulfanylidenebutan-2-yl)-2,6-difluorobenzamide
CID 62094599
2,3-dimethoxy-N-sulfanylbenzamide
CID 71771535

Frequently Asked Questions

What is the IUPAC name of N-(4-amino-4-sulfanylidenebutan-2-yl)-2,3-dimethoxybenzamide?
The IUPAC name of N-(4-amino-4-sulfanylidenebutan-2-yl)-2,3-dimethoxybenzamide (CID 62092430) is N-(4-amino-4-sulfanylidenebutan-2-yl)-2,3-dimethoxybenzamide.
What is the SMILES notation for N-(4-amino-4-sulfanylidenebutan-2-yl)-2,3-dimethoxybenzamide?
The canonical SMILES for N-(4-amino-4-sulfanylidenebutan-2-yl)-2,3-dimethoxybenzamide is COc1cccc(C(=O)NC(C)CC(N)=S)c1OC.
What is the InChIKey of N-(4-amino-4-sulfanylidenebutan-2-yl)-2,3-dimethoxybenzamide?
The InChIKey is GCKLWXFQHRRFPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3S/c1-8(7-11(14)19)15-13(16)9-5-4-6-10(17-2)12(9)18-3/h4-6,8H,7H2,1-3H3,(H2,14,19)(H,15,16).
What are the key properties of N-(4-amino-4-sulfanylidenebutan-2-yl)-2,3-dimethoxybenzamide?
N-(4-amino-4-sulfanylidenebutan-2-yl)-2,3-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)-2,3-dimethoxybenzamide is sourced from PubChem (CID 62092430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).