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

C13H12F3N3OS — CID 106372509

IUPAC2-[(5-methyl-1,3-oxazol-2-yl)methylamino]-5-(trifluoromethyl)benzenecarbothioamide
SMILESCc1cnc(CNc2ccc(C(F)(F)F)cc2C(N)=S)o1
InChIInChI=1S/C13H12F3N3OS/c1-7-5-19-11(20-7)6-18-10-3-2-8(13(14,15)16)4-9(10)12(17)21/h2-5,18H,6H2,1H3,(H2,17,21)
InChIKeyVBSKMMPSIJINTA-UHFFFAOYSA-N
MW315.32 g/mol
LogP3.25
Rot. Bonds4

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

2-[(5-methyl-1,3-oxazol-2-yl)methylamino]-5-(trifluoromethyl)benzenecarbothioamide (PubChem CID 106372509) has the molecular formula C13H12F3N3OS and a molecular weight of 315.32 g/mol. Its IUPAC name is 2-[(5-methyl-1,3-oxazol-2-yl)methylamino]-5-(trifluoromethyl)benzenecarbothioamide.

Molecular Properties

Compound Name2-[(5-methyl-1,3-oxazol-2-yl)methylamino]-5-(trifluoromethyl)benzenecarbothioamide
PubChem CID106372509
Molecular FormulaC13H12F3N3OS
Molecular Weight315.32 g/mol
Exact Mass315.07
IUPAC Name2-[(5-methyl-1,3-oxazol-2-yl)methylamino]-5-(trifluoromethyl)benzenecarbothioamide
SMILESCc1cnc(CNc2ccc(C(F)(F)F)cc2C(N)=S)o1
InChIInChI=1S/C13H12F3N3OS/c1-7-5-19-11(20-7)6-18-10-3-2-8(13(14,15)16)4-9(10)12(17)21/h2-5,18H,6H2,1H3,(H2,17,21)
InChIKeyVBSKMMPSIJINTA-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
2-Methyl-4-[[5-(trifluoromethyl)-1,3-oxazol-2-yl]methyl]aniline
CID 140091721
N-(2,6-dimethylphenyl)-4-[(5-propan-2-yl-1,3-oxazol-2-yl)methylsulfanyl]butanamide
CID 71858183
N-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-[3-(trifluoromethyl)phenyl]propan-2-amine
CID 52477479
4-fluoro-2-methyl-N-(1,3-oxazol-5-ylmethyl)aniline
CID 65963938
3-fluoro-2-methyl-N-(1,3-oxazol-5-ylmethyl)aniline
CID 65964433
N-(1,3-oxazol-5-ylmethyl)-2-(trifluoromethyl)aniline
CID 65964800
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-(1,3-Oxazol-5-ylmethylamino)-3-(trifluoromethyl)benzonitrile
CID 65965464
2-fluoro-4-methyl-N-(1,3-oxazol-5-ylmethyl)aniline
CID 65966757
N-(1,3-oxazol-5-ylmethyl)-4-(trifluoromethyl)aniline
CID 65966959

Frequently Asked Questions

What is the IUPAC name of 2-[(5-methyl-1,3-oxazol-2-yl)methylamino]-5-(trifluoromethyl)benzenecarbothioamide?
The IUPAC name of 2-[(5-methyl-1,3-oxazol-2-yl)methylamino]-5-(trifluoromethyl)benzenecarbothioamide (CID 106372509) is 2-[(5-methyl-1,3-oxazol-2-yl)methylamino]-5-(trifluoromethyl)benzenecarbothioamide.
What is the SMILES notation for 2-[(5-methyl-1,3-oxazol-2-yl)methylamino]-5-(trifluoromethyl)benzenecarbothioamide?
The canonical SMILES for 2-[(5-methyl-1,3-oxazol-2-yl)methylamino]-5-(trifluoromethyl)benzenecarbothioamide is Cc1cnc(CNc2ccc(C(F)(F)F)cc2C(N)=S)o1.
What is the InChIKey of 2-[(5-methyl-1,3-oxazol-2-yl)methylamino]-5-(trifluoromethyl)benzenecarbothioamide?
The InChIKey is VBSKMMPSIJINTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3N3OS/c1-7-5-19-11(20-7)6-18-10-3-2-8(13(14,15)16)4-9(10)12(17)21/h2-5,18H,6H2,1H3,(H2,17,21).
What are the key properties of 2-[(5-methyl-1,3-oxazol-2-yl)methylamino]-5-(trifluoromethyl)benzenecarbothioamide?
2-[(5-methyl-1,3-oxazol-2-yl)methylamino]-5-(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 2-[(5-methyl-1,3-oxazol-2-yl)methylamino]-5-(trifluoromethyl)benzenecarbothioamide is sourced from PubChem (CID 106372509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).