methyl 3-[(4,4-dimethylthian-3-yl)amino]-4-fluorobenzoate

C15H20FNO2S — CID 79947760

IUPACmethyl 3-[(4,4-dimethylthian-3-yl)amino]-4-fluorobenzoate
SMILESCOC(=O)c1ccc(F)c(NC2CSCCC2(C)C)c1
InChIInChI=1S/C15H20FNO2S/c1-15(2)6-7-20-9-13(15)17-12-8-10(14(18)19-3)4-5-11(12)16/h4-5,8,13,17H,6-7,9H2,1-3H3
InChIKeyFCWOPYLGILNVSL-UHFFFAOYSA-N
MW297.39 g/mol
LogP3.56
Rot. Bonds3

About methyl 3-[(4,4-dimethylthian-3-yl)amino]-4-fluorobenzoate

methyl 3-[(4,4-dimethylthian-3-yl)amino]-4-fluorobenzoate (PubChem CID 79947760) has the molecular formula C15H20FNO2S and a molecular weight of 297.39 g/mol. Its IUPAC name is methyl 3-[(4,4-dimethylthian-3-yl)amino]-4-fluorobenzoate.

Molecular Properties

Compound Namemethyl 3-[(4,4-dimethylthian-3-yl)amino]-4-fluorobenzoate
PubChem CID79947760
Molecular FormulaC15H20FNO2S
Molecular Weight297.39 g/mol
Exact Mass297.12
IUPAC Namemethyl 3-[(4,4-dimethylthian-3-yl)amino]-4-fluorobenzoate
SMILESCOC(=O)c1ccc(F)c(NC2CSCCC2(C)C)c1
InChIInChI=1S/C15H20FNO2S/c1-15(2)6-7-20-9-13(15)17-12-8-10(14(18)19-3)4-5-11(12)16/h4-5,8,13,17H,6-7,9H2,1-3H3
InChIKeyFCWOPYLGILNVSL-UHFFFAOYSA-N
XLogP3.56
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.39
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-[(2,2-dimethylcyclopentyl)amino]-4-fluorobenzoate
CID 79860460
ethyl 4-[(4,4-dimethylthian-3-yl)amino]benzoate
CID 79951721
3-[(2,2-dimethylcyclohexyl)amino]-4-fluorobenzoic acid
CID 79834911
N-[4-chloro-2-(trifluoromethyl)phenyl]-4,4-dimethylthian-3-amine
CID 79951099
methyl 3-[(1,5-dimethylpyrrolidin-3-yl)amino]-4-fluorobenzoate
CID 81466913
3-[(4,4-dimethylthian-3-yl)amino]benzamide
CID 79952112
methyl 3-(2-bicyclo[2.2.1]heptanylamino)-4-fluorobenzoate
CID 61308025
N-[2-(difluoromethoxy)-5-methoxyphenyl]-4,4-dimethylthian-3-amine
CID 79954810
N-[3-[(4,4-dimethylthian-3-yl)amino]phenyl]acetamide
CID 79951402
methyl 3-methyl-4-(thian-3-ylamino)benzoate
CID 62871262
4-[(4,4-dimethylthian-3-yl)amino]-3-methoxybenzonitrile
CID 104847986
N-(2,6-dichloro-4-fluorophenyl)-4,4-dimethylthian-3-amine
CID 83076961

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4,4-dimethylthian-3-yl)amino]-4-fluorobenzoate?
The IUPAC name of methyl 3-[(4,4-dimethylthian-3-yl)amino]-4-fluorobenzoate (CID 79947760) is methyl 3-[(4,4-dimethylthian-3-yl)amino]-4-fluorobenzoate.
What is the SMILES notation for methyl 3-[(4,4-dimethylthian-3-yl)amino]-4-fluorobenzoate?
The canonical SMILES for methyl 3-[(4,4-dimethylthian-3-yl)amino]-4-fluorobenzoate is COC(=O)c1ccc(F)c(NC2CSCCC2(C)C)c1.
What is the InChIKey of methyl 3-[(4,4-dimethylthian-3-yl)amino]-4-fluorobenzoate?
The InChIKey is FCWOPYLGILNVSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20FNO2S/c1-15(2)6-7-20-9-13(15)17-12-8-10(14(18)19-3)4-5-11(12)16/h4-5,8,13,17H,6-7,9H2,1-3H3.
What are the key properties of methyl 3-[(4,4-dimethylthian-3-yl)amino]-4-fluorobenzoate?
methyl 3-[(4,4-dimethylthian-3-yl)amino]-4-fluorobenzoate has a molecular weight of 297.39 g/mol, XLogP of 3.56, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(4,4-dimethylthian-3-yl)amino]-4-fluorobenzoate is sourced from PubChem (CID 79947760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).