2-[1-(2,5-dimethylfuran-3-yl)ethylamino]-6-fluorobenzenecarbothioamide

C15H17FN2OS — CID 79519570

IUPAC2-[1-(2,5-dimethylfuran-3-yl)ethylamino]-6-fluorobenzenecarbothioamide
SMILESCc1cc(C(C)Nc2cccc(F)c2C(N)=S)c(C)o1
InChIInChI=1S/C15H17FN2OS/c1-8-7-11(10(3)19-8)9(2)18-13-6-4-5-12(16)14(13)15(17)20/h4-7,9,18H,1-3H3,(H2,17,20)
InChIKeyTXNBFYJSTYJKCM-UHFFFAOYSA-N
MW292.38 g/mol
LogP3.84
Rot. Bonds4

About 2-[1-(2,5-dimethylfuran-3-yl)ethylamino]-6-fluorobenzenecarbothioamide

2-[1-(2,5-dimethylfuran-3-yl)ethylamino]-6-fluorobenzenecarbothioamide (PubChem CID 79519570) has the molecular formula C15H17FN2OS and a molecular weight of 292.38 g/mol. Its IUPAC name is 2-[1-(2,5-dimethylfuran-3-yl)ethylamino]-6-fluorobenzenecarbothioamide.

Molecular Properties

Compound Name2-[1-(2,5-dimethylfuran-3-yl)ethylamino]-6-fluorobenzenecarbothioamide
PubChem CID79519570
Molecular FormulaC15H17FN2OS
Molecular Weight292.38 g/mol
Exact Mass292.10
IUPAC Name2-[1-(2,5-dimethylfuran-3-yl)ethylamino]-6-fluorobenzenecarbothioamide
SMILESCc1cc(C(C)Nc2cccc(F)c2C(N)=S)c(C)o1
InChIInChI=1S/C15H17FN2OS/c1-8-7-11(10(3)19-8)9(2)18-13-6-4-5-12(16)14(13)15(17)20/h4-7,9,18H,1-3H3,(H2,17,20)
InChIKeyTXNBFYJSTYJKCM-UHFFFAOYSA-N
XLogP3.84
TPSA51.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[1-(2,4-dichlorophenyl)ethylamino]-6-fluorobenzenecarbothioamide
CID 79517110
2-fluoro-6-(1-phenylethylamino)benzenecarbothioamide
CID 79513765
3-N-[1-(2,5-dimethylfuran-3-yl)ethyl]-2-methylbenzene-1,3-diamine
CID 55145854
2-fluoro-6-[1-(4-methoxyphenyl)ethylamino]benzenecarbothioamide
CID 79516644
N-[1-(2,5-dimethylfuran-3-yl)ethyl]-2,4-difluoroaniline
CID 43121314
1-N-[1-(2,5-dimethylfuran-3-yl)ethyl]-4-fluoro-5-methylbenzene-1,2-diamine
CID 103590224
N-[1-(2,5-dimethylfuran-3-yl)ethyl]-1-(2-fluorophenyl)ethanamine
CID 60927070
N-[1-(2,5-dimethylfuran-3-yl)ethyl]-4-fluoroaniline
CID 43121304
N-[1-(2,5-dimethylfuran-3-yl)ethyl]cinnolin-4-amine
CID 63587506
4-chloro-3-[1-(2,5-dimethylfuran-3-yl)ethylamino]benzamide
CID 43679591
[(2,6-difluorophenyl)-(2,5-dimethylfuran-3-yl)methyl]hydrazine
CID 105308068
3-bromo-N-[1-(2,5-dimethylfuran-3-yl)ethyl]-2-(methoxymethyl)aniline
CID 61167356

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2,5-dimethylfuran-3-yl)ethylamino]-6-fluorobenzenecarbothioamide?
The IUPAC name of 2-[1-(2,5-dimethylfuran-3-yl)ethylamino]-6-fluorobenzenecarbothioamide (CID 79519570) is 2-[1-(2,5-dimethylfuran-3-yl)ethylamino]-6-fluorobenzenecarbothioamide.
What is the SMILES notation for 2-[1-(2,5-dimethylfuran-3-yl)ethylamino]-6-fluorobenzenecarbothioamide?
The canonical SMILES for 2-[1-(2,5-dimethylfuran-3-yl)ethylamino]-6-fluorobenzenecarbothioamide is Cc1cc(C(C)Nc2cccc(F)c2C(N)=S)c(C)o1.
What is the InChIKey of 2-[1-(2,5-dimethylfuran-3-yl)ethylamino]-6-fluorobenzenecarbothioamide?
The InChIKey is TXNBFYJSTYJKCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17FN2OS/c1-8-7-11(10(3)19-8)9(2)18-13-6-4-5-12(16)14(13)15(17)20/h4-7,9,18H,1-3H3,(H2,17,20).
What are the key properties of 2-[1-(2,5-dimethylfuran-3-yl)ethylamino]-6-fluorobenzenecarbothioamide?
2-[1-(2,5-dimethylfuran-3-yl)ethylamino]-6-fluorobenzenecarbothioamide has a molecular weight of 292.38 g/mol, XLogP of 3.84, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2,5-dimethylfuran-3-yl)ethylamino]-6-fluorobenzenecarbothioamide is sourced from PubChem (CID 79519570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).