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

C13H12F3N3OS — CID 106372489

IUPAC5-[(5-methyl-1,3-oxazol-2-yl)methylamino]-2-(trifluoromethyl)benzenecarbothioamide
SMILESCc1cnc(CNc2ccc(C(F)(F)F)c(C(N)=S)c2)o1
InChIInChI=1S/C13H12F3N3OS/c1-7-5-19-11(20-7)6-18-8-2-3-10(13(14,15)16)9(4-8)12(17)21/h2-5,18H,6H2,1H3,(H2,17,21)
InChIKeyRXKYWNUDWCREMW-UHFFFAOYSA-N
MW315.32 g/mol
LogP3.25
Rot. Bonds4

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

5-[(5-methyl-1,3-oxazol-2-yl)methylamino]-2-(trifluoromethyl)benzenecarbothioamide (PubChem CID 106372489) has the molecular formula C13H12F3N3OS and a molecular weight of 315.32 g/mol. Its IUPAC name is 5-[(5-methyl-1,3-oxazol-2-yl)methylamino]-2-(trifluoromethyl)benzenecarbothioamide.

Molecular Properties

Compound Name5-[(5-methyl-1,3-oxazol-2-yl)methylamino]-2-(trifluoromethyl)benzenecarbothioamide
PubChem CID106372489
Molecular FormulaC13H12F3N3OS
Molecular Weight315.32 g/mol
Exact Mass315.07
IUPAC Name5-[(5-methyl-1,3-oxazol-2-yl)methylamino]-2-(trifluoromethyl)benzenecarbothioamide
SMILESCc1cnc(CNc2ccc(C(F)(F)F)c(C(N)=S)c2)o1
InChIInChI=1S/C13H12F3N3OS/c1-7-5-19-11(20-7)6-18-8-2-3-10(13(14,15)16)9(4-8)12(17)21/h2-5,18H,6H2,1H3,(H2,17,21)
InChIKeyRXKYWNUDWCREMW-UHFFFAOYSA-N
XLogP3.25
TPSA64.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.32
LogP ≤ 53.25
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
5-[[4-cyano-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)anilino]methyl]-1,3-oxazole-2-carbonitrile
CID 87626984
2-[[4-cyano-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)anilino]methyl]-1,3-oxazole-5-carbonitrile
CID 87627584
4-[1,3-Oxazol-2-ylmethyl(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile
CID 87629180
4-[[5-(Methylideneamino)-1,3-oxazol-2-yl]methyl-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile
CID 143366975
N-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-[3-(trifluoromethyl)phenyl]propan-2-amine
CID 52477479
N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-4-methyl-3-(trifluoromethyl)aniline
CID 61779303
4-[(4,5-Dimethyl-1,3-oxazol-2-yl)methylamino]-2-(trifluoromethyl)benzonitrile
CID 65483776
N-(1,3-oxazol-5-ylmethyl)-3-(trifluoromethyl)aniline
CID 65964801
4-methyl-N-(1,3-oxazol-5-ylmethyl)-3-(trifluoromethyl)aniline
CID 65964857
4-fluoro-N-(1,3-oxazol-5-ylmethyl)-3-(trifluoromethyl)aniline
CID 65965063
4-(1,3-Oxazol-5-ylmethylamino)-2-(trifluoromethyl)benzonitrile
CID 65965296

Frequently Asked Questions

What is the IUPAC name of 5-[(5-methyl-1,3-oxazol-2-yl)methylamino]-2-(trifluoromethyl)benzenecarbothioamide?
The IUPAC name of 5-[(5-methyl-1,3-oxazol-2-yl)methylamino]-2-(trifluoromethyl)benzenecarbothioamide (CID 106372489) is 5-[(5-methyl-1,3-oxazol-2-yl)methylamino]-2-(trifluoromethyl)benzenecarbothioamide.
What is the SMILES notation for 5-[(5-methyl-1,3-oxazol-2-yl)methylamino]-2-(trifluoromethyl)benzenecarbothioamide?
The canonical SMILES for 5-[(5-methyl-1,3-oxazol-2-yl)methylamino]-2-(trifluoromethyl)benzenecarbothioamide is Cc1cnc(CNc2ccc(C(F)(F)F)c(C(N)=S)c2)o1.
What is the InChIKey of 5-[(5-methyl-1,3-oxazol-2-yl)methylamino]-2-(trifluoromethyl)benzenecarbothioamide?
The InChIKey is RXKYWNUDWCREMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3N3OS/c1-7-5-19-11(20-7)6-18-8-2-3-10(13(14,15)16)9(4-8)12(17)21/h2-5,18H,6H2,1H3,(H2,17,21).
What are the key properties of 5-[(5-methyl-1,3-oxazol-2-yl)methylamino]-2-(trifluoromethyl)benzenecarbothioamide?
5-[(5-methyl-1,3-oxazol-2-yl)methylamino]-2-(trifluoromethyl)benzenecarbothioamide has a molecular weight of 315.32 g/mol, XLogP of 3.25, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-methyl-1,3-oxazol-2-yl)methylamino]-2-(trifluoromethyl)benzenecarbothioamide is sourced from PubChem (CID 106372489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).