2-amino-N-(1,1-dioxothiolan-3-yl)-5-methylbenzamide

C12H16N2O3S — CID 62073959

IUPAC2-amino-N-(1,1-dioxothiolan-3-yl)-5-methylbenzamide
SMILESCc1ccc(N)c(C(=O)NC2CCS(=O)(=O)C2)c1
InChIInChI=1S/C12H16N2O3S/c1-8-2-3-11(13)10(6-8)12(15)14-9-4-5-18(16,17)7-9/h2-3,6,9H,4-5,7,13H2,1H3,(H,14,15)
InChIKeyBEGGYQVRWBYYKA-UHFFFAOYSA-N
MW268.34 g/mol
LogP0.49
Rot. Bonds2

About 2-amino-N-(1,1-dioxothiolan-3-yl)-5-methylbenzamide

2-amino-N-(1,1-dioxothiolan-3-yl)-5-methylbenzamide (PubChem CID 62073959) has the molecular formula C12H16N2O3S and a molecular weight of 268.34 g/mol. Its IUPAC name is 2-amino-N-(1,1-dioxothiolan-3-yl)-5-methylbenzamide.

Molecular Properties

Compound Name2-amino-N-(1,1-dioxothiolan-3-yl)-5-methylbenzamide
PubChem CID62073959
Molecular FormulaC12H16N2O3S
Molecular Weight268.34 g/mol
Exact Mass268.09
IUPAC Name2-amino-N-(1,1-dioxothiolan-3-yl)-5-methylbenzamide
SMILESCc1ccc(N)c(C(=O)NC2CCS(=O)(=O)C2)c1
InChIInChI=1S/C12H16N2O3S/c1-8-2-3-11(13)10(6-8)12(15)14-9-4-5-18(16,17)7-9/h2-3,6,9H,4-5,7,13H2,1H3,(H,14,15)
InChIKeyBEGGYQVRWBYYKA-UHFFFAOYSA-N
XLogP0.49
TPSA89.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.34
LogP ≤ 50.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-amino-N-(1,1-dioxothiolan-3-yl)-2,4-dimethylbenzamide
CID 102704893
N-(1,1-dioxothian-4-yl)-2-fluoro-5-methylbenzamide
CID 62509384
N-(1,1-dioxothian-3-yl)-2-hydroxy-4-methylbenzamide
CID 63921974
5-amino-N-(1,1-dioxothiolan-3-yl)-2,4-difluorobenzamide
CID 61090998
5-amino-N-(1,1-dioxothiolan-3-yl)-2-methylpyridine-3-carboxamide
CID 54917004
N-[(3S)-1,1-dioxothiolan-3-yl]-2,5-dimethyl-1-(3-methylphenyl)pyrrole-3-carboxamide
CID 94018334
4-N-(2,5-dimethylphenyl)-1-N-(1,1-dioxothiolan-3-yl)benzene-1,4-dicarboxamide
CID 109048143
2-amino-N-(2,2-dimethylcyclopropyl)-5-methylbenzamide
CID 62510402
2-amino-5-methyl-N-(3-methylsulfanylcyclopentyl)benzamide
CID 114122249
2-bromo-N-[(3S)-1,1-dioxothiolan-3-yl]benzamide
CID 7259720
N-(1,1-dioxothiolan-3-yl)-1,2,5-trimethylpyrrole-3-carboxamide
CID 110691263
4-amino-N-(1,1-dioxothian-3-yl)-2-methylbenzamide
CID 63924859

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-(1,1-dioxothiolan-3-yl)-5-methylbenzamide?
The IUPAC name of 2-amino-N-(1,1-dioxothiolan-3-yl)-5-methylbenzamide (CID 62073959) is 2-amino-N-(1,1-dioxothiolan-3-yl)-5-methylbenzamide.
What is the SMILES notation for 2-amino-N-(1,1-dioxothiolan-3-yl)-5-methylbenzamide?
The canonical SMILES for 2-amino-N-(1,1-dioxothiolan-3-yl)-5-methylbenzamide is Cc1ccc(N)c(C(=O)NC2CCS(=O)(=O)C2)c1.
What is the InChIKey of 2-amino-N-(1,1-dioxothiolan-3-yl)-5-methylbenzamide?
The InChIKey is BEGGYQVRWBYYKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3S/c1-8-2-3-11(13)10(6-8)12(15)14-9-4-5-18(16,17)7-9/h2-3,6,9H,4-5,7,13H2,1H3,(H,14,15).
What are the key properties of 2-amino-N-(1,1-dioxothiolan-3-yl)-5-methylbenzamide?
2-amino-N-(1,1-dioxothiolan-3-yl)-5-methylbenzamide has a molecular weight of 268.34 g/mol, XLogP of 0.49, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-(1,1-dioxothiolan-3-yl)-5-methylbenzamide is sourced from PubChem (CID 62073959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).