3-amino-2-(4-methylsulfanylanilino)benzamide

C14H15N3OS — CID 112577711

IUPAC3-amino-2-(4-methylsulfanylanilino)benzamide
SMILESCSc1ccc(Nc2c(N)cccc2C(N)=O)cc1
InChIInChI=1S/C14H15N3OS/c1-19-10-7-5-9(6-8-10)17-13-11(14(16)18)3-2-4-12(13)15/h2-8,17H,15H2,1H3,(H2,16,18)
InChIKeyCYXQNXSNNHOIII-UHFFFAOYSA-N
MW273.36 g/mol
LogP2.83
Rot. Bonds4

About 3-amino-2-(4-methylsulfanylanilino)benzamide

3-amino-2-(4-methylsulfanylanilino)benzamide (PubChem CID 112577711) has the molecular formula C14H15N3OS and a molecular weight of 273.36 g/mol. Its IUPAC name is 3-amino-2-(4-methylsulfanylanilino)benzamide.

Molecular Properties

Compound Name3-amino-2-(4-methylsulfanylanilino)benzamide
PubChem CID112577711
Molecular FormulaC14H15N3OS
Molecular Weight273.36 g/mol
Exact Mass273.09
IUPAC Name3-amino-2-(4-methylsulfanylanilino)benzamide
SMILESCSc1ccc(Nc2c(N)cccc2C(N)=O)cc1
InChIInChI=1S/C14H15N3OS/c1-19-10-7-5-9(6-8-10)17-13-11(14(16)18)3-2-4-12(13)15/h2-8,17H,15H2,1H3,(H2,16,18)
InChIKeyCYXQNXSNNHOIII-UHFFFAOYSA-N
XLogP2.83
TPSA81.14 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.36
LogP ≤ 52.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-amino-2-(4-methylsulfanylanilino)benzoate
CID 115933878
3-amino-2-(3-fluoroanilino)benzamide
CID 112577784
3-amino-2-(3-chloro-4-fluoroanilino)benzamide
CID 112577949
3-amino-2-(3-iodo-4-methylanilino)benzamide
CID 114257938
3-amino-2-(3,5-dimethoxyanilino)benzamide
CID 115933905
2-amino-3-(4-methylsulfanylanilino)benzoic acid
CID 113332415
3-amino-2-(2,3,5,6-tetrafluoroanilino)benzamide
CID 107645811
3-amino-2-(2,3-difluoroanilino)benzamide
CID 112578278
3-amino-2-(3-ethoxyanilino)benzamide
CID 115934510
3-amino-2-[(2,6-dimethyl-3-pyridinyl)amino]benzamide
CID 112579263
methyl 3-amino-2-(4-methoxyanilino)benzoate
CID 115933795
3-fluoro-2-(4-iodoanilino)benzamide
CID 175969142

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-(4-methylsulfanylanilino)benzamide?
The IUPAC name of 3-amino-2-(4-methylsulfanylanilino)benzamide (CID 112577711) is 3-amino-2-(4-methylsulfanylanilino)benzamide.
What is the SMILES notation for 3-amino-2-(4-methylsulfanylanilino)benzamide?
The canonical SMILES for 3-amino-2-(4-methylsulfanylanilino)benzamide is CSc1ccc(Nc2c(N)cccc2C(N)=O)cc1.
What is the InChIKey of 3-amino-2-(4-methylsulfanylanilino)benzamide?
The InChIKey is CYXQNXSNNHOIII-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3OS/c1-19-10-7-5-9(6-8-10)17-13-11(14(16)18)3-2-4-12(13)15/h2-8,17H,15H2,1H3,(H2,16,18).
What are the key properties of 3-amino-2-(4-methylsulfanylanilino)benzamide?
3-amino-2-(4-methylsulfanylanilino)benzamide has a molecular weight of 273.36 g/mol, XLogP of 2.83, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-(4-methylsulfanylanilino)benzamide is sourced from PubChem (CID 112577711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).