2-[methyl(oxolan-3-yl)amino]-5-(trifluoromethyl)benzenecarbothioamide

C13H15F3N2OS — CID 82738266

IUPAC2-[methyl(oxolan-3-yl)amino]-5-(trifluoromethyl)benzenecarbothioamide
SMILESCN(c1ccc(C(F)(F)F)cc1C(N)=S)C1CCOC1
InChIInChI=1S/C13H15F3N2OS/c1-18(9-4-5-19-7-9)11-3-2-8(13(14,15)16)6-10(11)12(17)20/h2-3,6,9H,4-5,7H2,1H3,(H2,17,20)
InChIKeySQYQJWYXDOHDER-UHFFFAOYSA-N
MW304.34 g/mol
LogP2.56
Rot. Bonds3

About 2-[methyl(oxolan-3-yl)amino]-5-(trifluoromethyl)benzenecarbothioamide

2-[methyl(oxolan-3-yl)amino]-5-(trifluoromethyl)benzenecarbothioamide (PubChem CID 82738266) has the molecular formula C13H15F3N2OS and a molecular weight of 304.34 g/mol. Its IUPAC name is 2-[methyl(oxolan-3-yl)amino]-5-(trifluoromethyl)benzenecarbothioamide.

Molecular Properties

Compound Name2-[methyl(oxolan-3-yl)amino]-5-(trifluoromethyl)benzenecarbothioamide
PubChem CID82738266
Molecular FormulaC13H15F3N2OS
Molecular Weight304.34 g/mol
Exact Mass304.09
IUPAC Name2-[methyl(oxolan-3-yl)amino]-5-(trifluoromethyl)benzenecarbothioamide
SMILESCN(c1ccc(C(F)(F)F)cc1C(N)=S)C1CCOC1
InChIInChI=1S/C13H15F3N2OS/c1-18(9-4-5-19-7-9)11-3-2-8(13(14,15)16)6-10(11)12(17)20/h2-3,6,9H,4-5,7H2,1H3,(H2,17,20)
InChIKeySQYQJWYXDOHDER-UHFFFAOYSA-N
XLogP2.56
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.34
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[methyl(oxolan-3-yl)amino]-5-(trifluoromethyl)benzenecarbothioamide?
The IUPAC name of 2-[methyl(oxolan-3-yl)amino]-5-(trifluoromethyl)benzenecarbothioamide (CID 82738266) is 2-[methyl(oxolan-3-yl)amino]-5-(trifluoromethyl)benzenecarbothioamide.
What is the SMILES notation for 2-[methyl(oxolan-3-yl)amino]-5-(trifluoromethyl)benzenecarbothioamide?
The canonical SMILES for 2-[methyl(oxolan-3-yl)amino]-5-(trifluoromethyl)benzenecarbothioamide is CN(c1ccc(C(F)(F)F)cc1C(N)=S)C1CCOC1.
What is the InChIKey of 2-[methyl(oxolan-3-yl)amino]-5-(trifluoromethyl)benzenecarbothioamide?
The InChIKey is SQYQJWYXDOHDER-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N2OS/c1-18(9-4-5-19-7-9)11-3-2-8(13(14,15)16)6-10(11)12(17)20/h2-3,6,9H,4-5,7H2,1H3,(H2,17,20).
What are the key properties of 2-[methyl(oxolan-3-yl)amino]-5-(trifluoromethyl)benzenecarbothioamide?
2-[methyl(oxolan-3-yl)amino]-5-(trifluoromethyl)benzenecarbothioamide has a molecular weight of 304.34 g/mol, XLogP of 2.56, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl(oxolan-3-yl)amino]-5-(trifluoromethyl)benzenecarbothioamide is sourced from PubChem (CID 82738266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).