5-fluoro-2-[(5-methyl-1,3-oxazol-2-yl)methylamino]benzenecarbothioamide

C12H12FN3OS — CID 106372493

IUPAC5-fluoro-2-[(5-methyl-1,3-oxazol-2-yl)methylamino]benzenecarbothioamide
SMILESCc1cnc(CNc2ccc(F)cc2C(N)=S)o1
InChIInChI=1S/C12H12FN3OS/c1-7-5-16-11(17-7)6-15-10-3-2-8(13)4-9(10)12(14)18/h2-5,15H,6H2,1H3,(H2,14,18)
InChIKeyLCOUHQDRNMOIQR-UHFFFAOYSA-N
MW265.31 g/mol
LogP2.37
Rot. Bonds4

About 5-fluoro-2-[(5-methyl-1,3-oxazol-2-yl)methylamino]benzenecarbothioamide

5-fluoro-2-[(5-methyl-1,3-oxazol-2-yl)methylamino]benzenecarbothioamide (PubChem CID 106372493) has the molecular formula C12H12FN3OS and a molecular weight of 265.31 g/mol. Its IUPAC name is 5-fluoro-2-[(5-methyl-1,3-oxazol-2-yl)methylamino]benzenecarbothioamide.

Molecular Properties

Compound Name5-fluoro-2-[(5-methyl-1,3-oxazol-2-yl)methylamino]benzenecarbothioamide
PubChem CID106372493
Molecular FormulaC12H12FN3OS
Molecular Weight265.31 g/mol
Exact Mass265.07
IUPAC Name5-fluoro-2-[(5-methyl-1,3-oxazol-2-yl)methylamino]benzenecarbothioamide
SMILESCc1cnc(CNc2ccc(F)cc2C(N)=S)o1
InChIInChI=1S/C12H12FN3OS/c1-7-5-16-11(17-7)6-15-10-3-2-8(13)4-9(10)12(14)18/h2-5,15H,6H2,1H3,(H2,14,18)
InChIKeyLCOUHQDRNMOIQR-UHFFFAOYSA-N
XLogP2.37
TPSA64.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 52.37
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-[(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]-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-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-fluoro-2-methylaniline
CID 61636319
1-(2-fluorophenyl)-N-(1,3-oxazol-5-ylmethyl)ethanamine
CID 65963765
2-Fluoro-5-(1,3-oxazol-5-ylmethylamino)benzonitrile
CID 65963780
4-fluoro-2-methyl-N-(1,3-oxazol-5-ylmethyl)aniline
CID 65963938

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-[(5-methyl-1,3-oxazol-2-yl)methylamino]benzenecarbothioamide?
The IUPAC name of 5-fluoro-2-[(5-methyl-1,3-oxazol-2-yl)methylamino]benzenecarbothioamide (CID 106372493) is 5-fluoro-2-[(5-methyl-1,3-oxazol-2-yl)methylamino]benzenecarbothioamide.
What is the SMILES notation for 5-fluoro-2-[(5-methyl-1,3-oxazol-2-yl)methylamino]benzenecarbothioamide?
The canonical SMILES for 5-fluoro-2-[(5-methyl-1,3-oxazol-2-yl)methylamino]benzenecarbothioamide is Cc1cnc(CNc2ccc(F)cc2C(N)=S)o1.
What is the InChIKey of 5-fluoro-2-[(5-methyl-1,3-oxazol-2-yl)methylamino]benzenecarbothioamide?
The InChIKey is LCOUHQDRNMOIQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FN3OS/c1-7-5-16-11(17-7)6-15-10-3-2-8(13)4-9(10)12(14)18/h2-5,15H,6H2,1H3,(H2,14,18).
What are the key properties of 5-fluoro-2-[(5-methyl-1,3-oxazol-2-yl)methylamino]benzenecarbothioamide?
5-fluoro-2-[(5-methyl-1,3-oxazol-2-yl)methylamino]benzenecarbothioamide has a molecular weight of 265.31 g/mol, XLogP of 2.37, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-[(5-methyl-1,3-oxazol-2-yl)methylamino]benzenecarbothioamide is sourced from PubChem (CID 106372493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).