N-[3-[(5,5-dimethylthian-3-yl)amino]-4-fluorophenyl]acetamide

C15H21FN2OS — CID 79956147

IUPACN-[3-[(5,5-dimethylthian-3-yl)amino]-4-fluorophenyl]acetamide
SMILESCC(=O)Nc1ccc(F)c(NC2CSCC(C)(C)C2)c1
InChIInChI=1S/C15H21FN2OS/c1-10(19)17-11-4-5-13(16)14(6-11)18-12-7-15(2,3)9-20-8-12/h4-6,12,18H,7-9H2,1-3H3,(H,17,19)
InChIKeyBKJJVLIBTMSSNN-UHFFFAOYSA-N
MW296.41 g/mol
LogP3.73
Rot. Bonds3

About N-[3-[(5,5-dimethylthian-3-yl)amino]-4-fluorophenyl]acetamide

N-[3-[(5,5-dimethylthian-3-yl)amino]-4-fluorophenyl]acetamide (PubChem CID 79956147) has the molecular formula C15H21FN2OS and a molecular weight of 296.41 g/mol. Its IUPAC name is N-[3-[(5,5-dimethylthian-3-yl)amino]-4-fluorophenyl]acetamide.

Molecular Properties

Compound NameN-[3-[(5,5-dimethylthian-3-yl)amino]-4-fluorophenyl]acetamide
PubChem CID79956147
Molecular FormulaC15H21FN2OS
Molecular Weight296.41 g/mol
Exact Mass296.14
IUPAC NameN-[3-[(5,5-dimethylthian-3-yl)amino]-4-fluorophenyl]acetamide
SMILESCC(=O)Nc1ccc(F)c(NC2CSCC(C)(C)C2)c1
InChIInChI=1S/C15H21FN2OS/c1-10(19)17-11-4-5-13(16)14(6-11)18-12-7-15(2,3)9-20-8-12/h4-6,12,18H,7-9H2,1-3H3,(H,17,19)
InChIKeyBKJJVLIBTMSSNN-UHFFFAOYSA-N
XLogP3.73
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-chloro-4-[(5,5-dimethylthian-3-yl)amino]phenyl]acetamide
CID 79955537
N-(2-fluoro-4-methylphenyl)-5,5-dimethylthian-3-amine
CID 79955065
N-[4-[(5,5-dimethylthian-3-yl)amino]phenyl]-2-methylpropanamide
CID 79953478
N-[4-fluoro-3-[(3-methoxycyclobutyl)amino]phenyl]acetamide
CID 104870720
N-[4-methyl-3-[(3,3,5-trimethylcyclohexyl)amino]phenyl]acetamide
CID 43739606
N-[5-[(4,4-dimethylcycloheptyl)amino]-2-fluorophenyl]acetamide
CID 65083100
5,5-dimethyl-N-(2-methylphenyl)thian-3-amine
CID 79956043
N-(2,3-dichlorophenyl)-5,5-dimethylthian-3-amine
CID 79956405
N-(3-fluoro-5-methylphenyl)-5,5-dimethylthian-3-amine
CID 79958988
N-[4-fluoro-3-[(2-methylcyclopentyl)amino]phenyl]acetamide
CID 65044597
N-[2-fluoro-5-[(2,2,5,5-tetramethyloxolan-3-yl)amino]phenyl]acetamide
CID 79911734
N-[2-fluoro-5-[(5-methylthiolan-3-yl)amino]phenyl]acetamide
CID 79941370

Frequently Asked Questions

What is the IUPAC name of N-[3-[(5,5-dimethylthian-3-yl)amino]-4-fluorophenyl]acetamide?
The IUPAC name of N-[3-[(5,5-dimethylthian-3-yl)amino]-4-fluorophenyl]acetamide (CID 79956147) is N-[3-[(5,5-dimethylthian-3-yl)amino]-4-fluorophenyl]acetamide.
What is the SMILES notation for N-[3-[(5,5-dimethylthian-3-yl)amino]-4-fluorophenyl]acetamide?
The canonical SMILES for N-[3-[(5,5-dimethylthian-3-yl)amino]-4-fluorophenyl]acetamide is CC(=O)Nc1ccc(F)c(NC2CSCC(C)(C)C2)c1.
What is the InChIKey of N-[3-[(5,5-dimethylthian-3-yl)amino]-4-fluorophenyl]acetamide?
The InChIKey is BKJJVLIBTMSSNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21FN2OS/c1-10(19)17-11-4-5-13(16)14(6-11)18-12-7-15(2,3)9-20-8-12/h4-6,12,18H,7-9H2,1-3H3,(H,17,19).
What are the key properties of N-[3-[(5,5-dimethylthian-3-yl)amino]-4-fluorophenyl]acetamide?
N-[3-[(5,5-dimethylthian-3-yl)amino]-4-fluorophenyl]acetamide has a molecular weight of 296.41 g/mol, XLogP of 3.73, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(5,5-dimethylthian-3-yl)amino]-4-fluorophenyl]acetamide is sourced from PubChem (CID 79956147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).