4-[(2-amino-5-methylphenyl)sulfanylmethyl]-3-fluorobenzamide

C15H15FN2OS — CID 79142380

IUPAC4-[(2-amino-5-methylphenyl)sulfanylmethyl]-3-fluorobenzamide
SMILESCc1ccc(N)c(SCc2ccc(C(N)=O)cc2F)c1
InChIInChI=1S/C15H15FN2OS/c1-9-2-5-13(17)14(6-9)20-8-11-4-3-10(15(18)19)7-12(11)16/h2-7H,8,17H2,1H3,(H2,18,19)
InChIKeyKMDKEBQKJQXPCF-UHFFFAOYSA-N
MW290.36 g/mol
LogP3.11
Rot. Bonds4

About 4-[(2-amino-5-methylphenyl)sulfanylmethyl]-3-fluorobenzamide

4-[(2-amino-5-methylphenyl)sulfanylmethyl]-3-fluorobenzamide (PubChem CID 79142380) has the molecular formula C15H15FN2OS and a molecular weight of 290.36 g/mol. Its IUPAC name is 4-[(2-amino-5-methylphenyl)sulfanylmethyl]-3-fluorobenzamide.

Molecular Properties

Compound Name4-[(2-amino-5-methylphenyl)sulfanylmethyl]-3-fluorobenzamide
PubChem CID79142380
Molecular FormulaC15H15FN2OS
Molecular Weight290.36 g/mol
Exact Mass290.09
IUPAC Name4-[(2-amino-5-methylphenyl)sulfanylmethyl]-3-fluorobenzamide
SMILESCc1ccc(N)c(SCc2ccc(C(N)=O)cc2F)c1
InChIInChI=1S/C15H15FN2OS/c1-9-2-5-13(17)14(6-9)20-8-11-4-3-10(15(18)19)7-12(11)16/h2-7H,8,17H2,1H3,(H2,18,19)
InChIKeyKMDKEBQKJQXPCF-UHFFFAOYSA-N
XLogP3.11
TPSA69.11 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[(4-amino-2,6-difluorophenyl)sulfanylmethyl]-3-fluorobenzamide
CID 61358680
2-[(2,3-difluorophenyl)methylsulfanyl]-4-methylaniline
CID 79142132
2-[(5-chloro-2-fluorophenyl)methylsulfanyl]-4-methylaniline
CID 103046816
4-[(5-amino-4-propan-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-fluorobenzamide
CID 63095408
4-bromo-2-[(4-bromo-2-fluorophenyl)methylsulfanyl]aniline
CID 79533025
1-[3-[(2-amino-5-methylphenyl)sulfanylmethyl]-4-methoxyphenyl]ethanone
CID 79127352
2-(2-amino-5-methylphenyl)sulfanylacetamide
CID 79142056
3-fluoro-4-[[[(1R)-1-(4-methylphenyl)ethyl]amino]methyl]benzamide
CID 81348792
4-amino-3-benzylsulfanylbenzamide
CID 55189643
4-[(2-amino-5-chlorophenyl)sulfanylmethyl]benzamide
CID 79528043
3-[(2-amino-5-methylphenyl)sulfanylmethyl]-4-fluorobenzonitrile
CID 79142640
4-[[(2-aminophenyl)methyl-methylamino]methyl]-3-fluorobenzamide
CID 43458579

Frequently Asked Questions

What is the IUPAC name of 4-[(2-amino-5-methylphenyl)sulfanylmethyl]-3-fluorobenzamide?
The IUPAC name of 4-[(2-amino-5-methylphenyl)sulfanylmethyl]-3-fluorobenzamide (CID 79142380) is 4-[(2-amino-5-methylphenyl)sulfanylmethyl]-3-fluorobenzamide.
What is the SMILES notation for 4-[(2-amino-5-methylphenyl)sulfanylmethyl]-3-fluorobenzamide?
The canonical SMILES for 4-[(2-amino-5-methylphenyl)sulfanylmethyl]-3-fluorobenzamide is Cc1ccc(N)c(SCc2ccc(C(N)=O)cc2F)c1.
What is the InChIKey of 4-[(2-amino-5-methylphenyl)sulfanylmethyl]-3-fluorobenzamide?
The InChIKey is KMDKEBQKJQXPCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15FN2OS/c1-9-2-5-13(17)14(6-9)20-8-11-4-3-10(15(18)19)7-12(11)16/h2-7H,8,17H2,1H3,(H2,18,19).
What are the key properties of 4-[(2-amino-5-methylphenyl)sulfanylmethyl]-3-fluorobenzamide?
4-[(2-amino-5-methylphenyl)sulfanylmethyl]-3-fluorobenzamide has a molecular weight of 290.36 g/mol, XLogP of 3.11, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-amino-5-methylphenyl)sulfanylmethyl]-3-fluorobenzamide is sourced from PubChem (CID 79142380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).