3,4-dimethoxy-N-sulfanylbenzamide

C9H11NO3S — CID 71771275

IUPAC3,4-dimethoxy-N-sulfanylbenzamide
SMILESCOc1ccc(C(=O)NS)cc1OC
InChIInChI=1S/C9H11NO3S/c1-12-7-4-3-6(9(11)10-14)5-8(7)13-2/h3-5,14H,1-2H3,(H,10,11)
InChIKeyYKMVYMPFQATKOU-UHFFFAOYSA-N
MW213.26 g/mol
LogP1.28
Rot. Bonds3

About 3,4-dimethoxy-N-sulfanylbenzamide

3,4-dimethoxy-N-sulfanylbenzamide (PubChem CID 71771275) has the molecular formula C9H11NO3S and a molecular weight of 213.26 g/mol. Its IUPAC name is 3,4-dimethoxy-N-sulfanylbenzamide.

Molecular Properties

Compound Name3,4-dimethoxy-N-sulfanylbenzamide
PubChem CID71771275
Molecular FormulaC9H11NO3S
Molecular Weight213.26 g/mol
Exact Mass213.05
IUPAC Name3,4-dimethoxy-N-sulfanylbenzamide
SMILESCOc1ccc(C(=O)NS)cc1OC
InChIInChI=1S/C9H11NO3S/c1-12-7-4-3-6(9(11)10-14)5-8(7)13-2/h3-5,14H,1-2H3,(H,10,11)
InChIKeyYKMVYMPFQATKOU-UHFFFAOYSA-N
XLogP1.28
TPSA47.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.26
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N'-(3,4-dimethoxybenzoyl)-2,6-dimethoxybenzohydrazide
CID 1210380
N'-(3,5-difluorobenzoyl)-3,4-dimethoxybenzohydrazide
CID 24645355
3,4-dimethoxy-N'-propanoylbenzohydrazide
CID 785401
N'-(2,2-dimethylpropanoyl)-3,4-dimethoxybenzohydrazide
CID 873947
3,4-dimethoxybenzoic acid;methanol
CID 144580050
3,4-dimethoxy-N-(phenylcarbamothioyl)benzamide
CID 815886
N-(3-aminobutyl)-3,4-dimethoxybenzamide
CID 63253883
N-(1,3-dioxoisoindol-2-yl)-3,4-dimethoxybenzamide
CID 4923492
N-(2-acetylphenyl)-3,4-dimethoxybenzamide
CID 17394178
methyl 3-[[(3,4-dimethoxybenzoyl)amino]carbamoyl]benzoate
CID 17175462
N-(3,5-difluorophenyl)-3,4-dimethoxybenzamide
CID 7336959
dimethyl 5-[(3,4-dimethoxybenzoyl)amino]benzene-1,3-dicarboxylate
CID 1355426

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethoxy-N-sulfanylbenzamide?
The IUPAC name of 3,4-dimethoxy-N-sulfanylbenzamide (CID 71771275) is 3,4-dimethoxy-N-sulfanylbenzamide.
What is the SMILES notation for 3,4-dimethoxy-N-sulfanylbenzamide?
The canonical SMILES for 3,4-dimethoxy-N-sulfanylbenzamide is COc1ccc(C(=O)NS)cc1OC.
What is the InChIKey of 3,4-dimethoxy-N-sulfanylbenzamide?
The InChIKey is YKMVYMPFQATKOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO3S/c1-12-7-4-3-6(9(11)10-14)5-8(7)13-2/h3-5,14H,1-2H3,(H,10,11).
What are the key properties of 3,4-dimethoxy-N-sulfanylbenzamide?
3,4-dimethoxy-N-sulfanylbenzamide has a molecular weight of 213.26 g/mol, XLogP of 1.28, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethoxy-N-sulfanylbenzamide is sourced from PubChem (CID 71771275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).