2-[(5-ethyl-1,3-oxazol-2-yl)methylamino]-6-fluorobenzenecarbothioamide

C13H14FN3OS — CID 106372439

IUPAC2-[(5-ethyl-1,3-oxazol-2-yl)methylamino]-6-fluorobenzenecarbothioamide
SMILESCCc1cnc(CNc2cccc(F)c2C(N)=S)o1
InChIInChI=1S/C13H14FN3OS/c1-2-8-6-17-11(18-8)7-16-10-5-3-4-9(14)12(10)13(15)19/h3-6,16H,2,7H2,1H3,(H2,15,19)
InChIKeyJHKQUJXOFXKUNN-UHFFFAOYSA-N
MW279.34 g/mol
LogP2.62
Rot. Bonds5

About 2-[(5-ethyl-1,3-oxazol-2-yl)methylamino]-6-fluorobenzenecarbothioamide

2-[(5-ethyl-1,3-oxazol-2-yl)methylamino]-6-fluorobenzenecarbothioamide (PubChem CID 106372439) has the molecular formula C13H14FN3OS and a molecular weight of 279.34 g/mol. Its IUPAC name is 2-[(5-ethyl-1,3-oxazol-2-yl)methylamino]-6-fluorobenzenecarbothioamide.

Molecular Properties

Compound Name2-[(5-ethyl-1,3-oxazol-2-yl)methylamino]-6-fluorobenzenecarbothioamide
PubChem CID106372439
Molecular FormulaC13H14FN3OS
Molecular Weight279.34 g/mol
Exact Mass279.08
IUPAC Name2-[(5-ethyl-1,3-oxazol-2-yl)methylamino]-6-fluorobenzenecarbothioamide
SMILESCCc1cnc(CNc2cccc(F)c2C(N)=S)o1
InChIInChI=1S/C13H14FN3OS/c1-2-8-6-17-11(18-8)7-16-10-5-3-4-9(14)12(10)13(15)19/h3-6,16H,2,7H2,1H3,(H2,15,19)
InChIKeyJHKQUJXOFXKUNN-UHFFFAOYSA-N
XLogP2.62
TPSA64.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-methylaniline
CID 72107248
N-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-fluoro-N-methylaniline
CID 52877914
2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl-methylamino]-N-(3,5-difluorophenyl)acetamide
CID 53579650
(1S)-1-(3-fluoro-4-methylphenyl)-N-[(5-methyl-1,3-oxazol-2-yl)methyl]ethanamine
CID 97334742
N-(2,6-dimethylphenyl)-4-[(5-propan-2-yl-1,3-oxazol-2-yl)methylsulfanyl]butanamide
CID 71858183
2-[4-[(5-Tert-butyl-1,3-oxazol-2-yl)methyl]piperazin-1-yl]-6-fluorobenzonitrile
CID 51114859
N-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-(4-fluorophenyl)propan-2-amine
CID 53594845
N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-(trifluoromethyl)aniline
CID 54881582
N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-5-fluoro-2-methylaniline
CID 54882156
N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-4-fluoro-2-methylaniline
CID 54882180
2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl-propylamino]-N-(2,3,4-trifluorophenyl)acetamide
CID 55601220
N-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-N-ethyl-3,4-difluoroaniline
CID 55869643

Frequently Asked Questions

What is the IUPAC name of 2-[(5-ethyl-1,3-oxazol-2-yl)methylamino]-6-fluorobenzenecarbothioamide?
The IUPAC name of 2-[(5-ethyl-1,3-oxazol-2-yl)methylamino]-6-fluorobenzenecarbothioamide (CID 106372439) is 2-[(5-ethyl-1,3-oxazol-2-yl)methylamino]-6-fluorobenzenecarbothioamide.
What is the SMILES notation for 2-[(5-ethyl-1,3-oxazol-2-yl)methylamino]-6-fluorobenzenecarbothioamide?
The canonical SMILES for 2-[(5-ethyl-1,3-oxazol-2-yl)methylamino]-6-fluorobenzenecarbothioamide is CCc1cnc(CNc2cccc(F)c2C(N)=S)o1.
What is the InChIKey of 2-[(5-ethyl-1,3-oxazol-2-yl)methylamino]-6-fluorobenzenecarbothioamide?
The InChIKey is JHKQUJXOFXKUNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FN3OS/c1-2-8-6-17-11(18-8)7-16-10-5-3-4-9(14)12(10)13(15)19/h3-6,16H,2,7H2,1H3,(H2,15,19).
What are the key properties of 2-[(5-ethyl-1,3-oxazol-2-yl)methylamino]-6-fluorobenzenecarbothioamide?
2-[(5-ethyl-1,3-oxazol-2-yl)methylamino]-6-fluorobenzenecarbothioamide has a molecular weight of 279.34 g/mol, XLogP of 2.62, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-ethyl-1,3-oxazol-2-yl)methylamino]-6-fluorobenzenecarbothioamide is sourced from PubChem (CID 106372439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).