3-amino-5-fluoro-N,4-dimethyl-N-(3-methylsulfanylpropyl)benzamide

C13H19FN2OS — CID 114236428

IUPAC3-amino-5-fluoro-N,4-dimethyl-N-(3-methylsulfanylpropyl)benzamide
SMILESCSCCCN(C)C(=O)c1cc(N)c(C)c(F)c1
InChIInChI=1S/C13H19FN2OS/c1-9-11(14)7-10(8-12(9)15)13(17)16(2)5-4-6-18-3/h7-8H,4-6,15H2,1-3H3
InChIKeyIVHNIGDDQQEFLI-UHFFFAOYSA-N
MW270.37 g/mol
LogP2.54
Rot. Bonds5

About 3-amino-5-fluoro-N,4-dimethyl-N-(3-methylsulfanylpropyl)benzamide

3-amino-5-fluoro-N,4-dimethyl-N-(3-methylsulfanylpropyl)benzamide (PubChem CID 114236428) has the molecular formula C13H19FN2OS and a molecular weight of 270.37 g/mol. Its IUPAC name is 3-amino-5-fluoro-N,4-dimethyl-N-(3-methylsulfanylpropyl)benzamide.

Molecular Properties

Compound Name3-amino-5-fluoro-N,4-dimethyl-N-(3-methylsulfanylpropyl)benzamide
PubChem CID114236428
Molecular FormulaC13H19FN2OS
Molecular Weight270.37 g/mol
Exact Mass270.12
IUPAC Name3-amino-5-fluoro-N,4-dimethyl-N-(3-methylsulfanylpropyl)benzamide
SMILESCSCCCN(C)C(=O)c1cc(N)c(C)c(F)c1
InChIInChI=1S/C13H19FN2OS/c1-9-11(14)7-10(8-12(9)15)13(17)16(2)5-4-6-18-3/h7-8H,4-6,15H2,1-3H3
InChIKeyIVHNIGDDQQEFLI-UHFFFAOYSA-N
XLogP2.54
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.37
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-amino-5-fluoro-N-(2-hydroxyethyl)-N,4-dimethylbenzamide
CID 60862359
3-amino-N-[2-(ethylamino)-2-oxoethyl]-5-fluoro-N,4-dimethylbenzamide
CID 61116787
3-amino-N-ethyl-5-fluoro-4-methyl-N-propylbenzamide
CID 54927290
3-amino-5-fluoro-N-[(2-hydroxyphenyl)methyl]-N,4-dimethylbenzamide
CID 61116652
3-amino-5-fluoro-N-[(1-hydroxycyclopentyl)methyl]-N,4-dimethylbenzamide
CID 114946695
3-amino-5-fluoro-N,4-dimethyl-N-pentan-3-ylbenzamide
CID 60861699
3,5-diamino-N-methyl-N-(2-methylsulfanylethyl)benzamide
CID 112656301
3-amino-N-butyl-5-fluoro-4-methyl-N-(2,2,2-trifluoroethyl)benzamide
CID 61107685
3-amino-5-fluoro-N,4-dimethyl-N-(oxan-4-ylmethyl)benzamide
CID 63727256
4-amino-N,3-dimethyl-N-(2-methylsulfanylethyl)benzamide
CID 112656332
3-amino-4-(dimethylamino)-N-methyl-N-(2-methylsulfanylethyl)benzamide
CID 112656319
N-[2-(dimethylamino)ethyl]-3,4,5-trifluoro-N-methylbenzamide
CID 63693984

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-fluoro-N,4-dimethyl-N-(3-methylsulfanylpropyl)benzamide?
The IUPAC name of 3-amino-5-fluoro-N,4-dimethyl-N-(3-methylsulfanylpropyl)benzamide (CID 114236428) is 3-amino-5-fluoro-N,4-dimethyl-N-(3-methylsulfanylpropyl)benzamide.
What is the SMILES notation for 3-amino-5-fluoro-N,4-dimethyl-N-(3-methylsulfanylpropyl)benzamide?
The canonical SMILES for 3-amino-5-fluoro-N,4-dimethyl-N-(3-methylsulfanylpropyl)benzamide is CSCCCN(C)C(=O)c1cc(N)c(C)c(F)c1.
What is the InChIKey of 3-amino-5-fluoro-N,4-dimethyl-N-(3-methylsulfanylpropyl)benzamide?
The InChIKey is IVHNIGDDQQEFLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19FN2OS/c1-9-11(14)7-10(8-12(9)15)13(17)16(2)5-4-6-18-3/h7-8H,4-6,15H2,1-3H3.
What are the key properties of 3-amino-5-fluoro-N,4-dimethyl-N-(3-methylsulfanylpropyl)benzamide?
3-amino-5-fluoro-N,4-dimethyl-N-(3-methylsulfanylpropyl)benzamide has a molecular weight of 270.37 g/mol, XLogP of 2.54, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-fluoro-N,4-dimethyl-N-(3-methylsulfanylpropyl)benzamide is sourced from PubChem (CID 114236428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).