4-[(5-ethyl-1,3-oxazol-2-yl)methylamino]-2,3-difluorobenzenecarbothioamide

C13H13F2N3OS — CID 106372482

IUPAC4-[(5-ethyl-1,3-oxazol-2-yl)methylamino]-2,3-difluorobenzenecarbothioamide
SMILESCCc1cnc(CNc2ccc(C(N)=S)c(F)c2F)o1
InChIInChI=1S/C13H13F2N3OS/c1-2-7-5-18-10(19-7)6-17-9-4-3-8(13(16)20)11(14)12(9)15/h3-5,17H,2,6H2,1H3,(H2,16,20)
InChIKeyDPSILWIOMABGCN-UHFFFAOYSA-N
MW297.33 g/mol
LogP2.76
Rot. Bonds5

About 4-[(5-ethyl-1,3-oxazol-2-yl)methylamino]-2,3-difluorobenzenecarbothioamide

4-[(5-ethyl-1,3-oxazol-2-yl)methylamino]-2,3-difluorobenzenecarbothioamide (PubChem CID 106372482) has the molecular formula C13H13F2N3OS and a molecular weight of 297.33 g/mol. Its IUPAC name is 4-[(5-ethyl-1,3-oxazol-2-yl)methylamino]-2,3-difluorobenzenecarbothioamide.

Molecular Properties

Compound Name4-[(5-ethyl-1,3-oxazol-2-yl)methylamino]-2,3-difluorobenzenecarbothioamide
PubChem CID106372482
Molecular FormulaC13H13F2N3OS
Molecular Weight297.33 g/mol
Exact Mass297.07
IUPAC Name4-[(5-ethyl-1,3-oxazol-2-yl)methylamino]-2,3-difluorobenzenecarbothioamide
SMILESCCc1cnc(CNc2ccc(C(N)=S)c(F)c2F)o1
InChIInChI=1S/C13H13F2N3OS/c1-2-7-5-18-10(19-7)6-17-9-4-3-8(13(16)20)11(14)12(9)15/h3-5,17H,2,6H2,1H3,(H2,16,20)
InChIKeyDPSILWIOMABGCN-UHFFFAOYSA-N
XLogP2.76
TPSA64.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.33
LogP ≤ 52.76
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]-2-chloro-4-methylaniline
CID 72107227
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-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-[3-(trifluoromethyl)phenyl]propan-2-amine
CID 52477479
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]-3-fluoro-4-methylaniline
CID 54882168
N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-fluoro-4-methylaniline
CID 54882233
N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-4-(trifluoromethyl)aniline
CID 54882243
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 4-[(5-ethyl-1,3-oxazol-2-yl)methylamino]-2,3-difluorobenzenecarbothioamide?
The IUPAC name of 4-[(5-ethyl-1,3-oxazol-2-yl)methylamino]-2,3-difluorobenzenecarbothioamide (CID 106372482) is 4-[(5-ethyl-1,3-oxazol-2-yl)methylamino]-2,3-difluorobenzenecarbothioamide.
What is the SMILES notation for 4-[(5-ethyl-1,3-oxazol-2-yl)methylamino]-2,3-difluorobenzenecarbothioamide?
The canonical SMILES for 4-[(5-ethyl-1,3-oxazol-2-yl)methylamino]-2,3-difluorobenzenecarbothioamide is CCc1cnc(CNc2ccc(C(N)=S)c(F)c2F)o1.
What is the InChIKey of 4-[(5-ethyl-1,3-oxazol-2-yl)methylamino]-2,3-difluorobenzenecarbothioamide?
The InChIKey is DPSILWIOMABGCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F2N3OS/c1-2-7-5-18-10(19-7)6-17-9-4-3-8(13(16)20)11(14)12(9)15/h3-5,17H,2,6H2,1H3,(H2,16,20).
What are the key properties of 4-[(5-ethyl-1,3-oxazol-2-yl)methylamino]-2,3-difluorobenzenecarbothioamide?
4-[(5-ethyl-1,3-oxazol-2-yl)methylamino]-2,3-difluorobenzenecarbothioamide has a molecular weight of 297.33 g/mol, XLogP of 2.76, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-ethyl-1,3-oxazol-2-yl)methylamino]-2,3-difluorobenzenecarbothioamide is sourced from PubChem (CID 106372482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).