4-amino-N-(1,1-dioxothian-3-yl)-2-methylbenzamide

C13H18N2O3S — CID 63924859

IUPAC4-amino-N-(1,1-dioxothian-3-yl)-2-methylbenzamide
SMILESCc1cc(N)ccc1C(=O)NC1CCCS(=O)(=O)C1
InChIInChI=1S/C13H18N2O3S/c1-9-7-10(14)4-5-12(9)13(16)15-11-3-2-6-19(17,18)8-11/h4-5,7,11H,2-3,6,8,14H2,1H3,(H,15,16)
InChIKeyXVKXSYDZOXAVHQ-UHFFFAOYSA-N
MW282.37 g/mol
LogP0.88
Rot. Bonds2

About 4-amino-N-(1,1-dioxothian-3-yl)-2-methylbenzamide

4-amino-N-(1,1-dioxothian-3-yl)-2-methylbenzamide (PubChem CID 63924859) has the molecular formula C13H18N2O3S and a molecular weight of 282.37 g/mol. Its IUPAC name is 4-amino-N-(1,1-dioxothian-3-yl)-2-methylbenzamide.

Molecular Properties

Compound Name4-amino-N-(1,1-dioxothian-3-yl)-2-methylbenzamide
PubChem CID63924859
Molecular FormulaC13H18N2O3S
Molecular Weight282.37 g/mol
Exact Mass282.10
IUPAC Name4-amino-N-(1,1-dioxothian-3-yl)-2-methylbenzamide
SMILESCc1cc(N)ccc1C(=O)NC1CCCS(=O)(=O)C1
InChIInChI=1S/C13H18N2O3S/c1-9-7-10(14)4-5-12(9)13(16)15-11-3-2-6-19(17,18)8-11/h4-5,7,11H,2-3,6,8,14H2,1H3,(H,15,16)
InChIKeyXVKXSYDZOXAVHQ-UHFFFAOYSA-N
XLogP0.88
TPSA89.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.37
LogP ≤ 50.88
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

4-amino-N-(1,1-dioxothian-3-yl)-2-fluorobenzamide
CID 63924658
5-amino-N-(1,1-dioxothian-3-yl)-2-fluorobenzamide
CID 63924068
5-bromo-N-(1,1-dioxothian-3-yl)-2-methylbenzamide
CID 65309683
N-[(3S)-1,1-dioxothian-3-yl]-5-fluoro-2-methylbenzamide
CID 96547544
N-(1,1-dioxothian-3-yl)-2-hydroxy-4-methylbenzamide
CID 63921974
5-amino-N-(1,1-dioxothiolan-3-yl)-2,4-dimethylbenzamide
CID 102704893
N-(1,1-dioxothian-3-yl)-2,5-dihydroxybenzamide
CID 107723081
2-amino-N-(1,1-dioxothian-3-yl)-3-fluorobenzamide
CID 63917121
5-amino-N-(1,1-dioxothiolan-3-yl)-2-methylpyridine-3-carboxamide
CID 54917004
2,5-dibromo-N-(1,1-dioxothian-3-yl)benzamide
CID 114372378
2-amino-N-(1,1-dioxothiolan-3-yl)-5-methylbenzamide
CID 62073959
N-(1,1-dioxothian-3-yl)-4-hydroxybenzamide
CID 63921781

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-(1,1-dioxothian-3-yl)-2-methylbenzamide?
The IUPAC name of 4-amino-N-(1,1-dioxothian-3-yl)-2-methylbenzamide (CID 63924859) is 4-amino-N-(1,1-dioxothian-3-yl)-2-methylbenzamide.
What is the SMILES notation for 4-amino-N-(1,1-dioxothian-3-yl)-2-methylbenzamide?
The canonical SMILES for 4-amino-N-(1,1-dioxothian-3-yl)-2-methylbenzamide is Cc1cc(N)ccc1C(=O)NC1CCCS(=O)(=O)C1.
What is the InChIKey of 4-amino-N-(1,1-dioxothian-3-yl)-2-methylbenzamide?
The InChIKey is XVKXSYDZOXAVHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3S/c1-9-7-10(14)4-5-12(9)13(16)15-11-3-2-6-19(17,18)8-11/h4-5,7,11H,2-3,6,8,14H2,1H3,(H,15,16).
What are the key properties of 4-amino-N-(1,1-dioxothian-3-yl)-2-methylbenzamide?
4-amino-N-(1,1-dioxothian-3-yl)-2-methylbenzamide has a molecular weight of 282.37 g/mol, XLogP of 0.88, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-(1,1-dioxothian-3-yl)-2-methylbenzamide is sourced from PubChem (CID 63924859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).