2-methyl-4-(2,2,2-trifluoroethylamino)benzenecarbothioamide

C10H11F3N2S — CID 81278451

IUPAC2-methyl-4-(2,2,2-trifluoroethylamino)benzenecarbothioamide
SMILESCc1cc(NCC(F)(F)F)ccc1C(N)=S
InChIInChI=1S/C10H11F3N2S/c1-6-4-7(15-5-10(11,12)13)2-3-8(6)9(14)16/h2-4,15H,5H2,1H3,(H2,14,16)
InChIKeyCAZNVAHIVUJQSF-UHFFFAOYSA-N
MW248.27 g/mol
LogP2.60
Rot. Bonds3

About 2-methyl-4-(2,2,2-trifluoroethylamino)benzenecarbothioamide

2-methyl-4-(2,2,2-trifluoroethylamino)benzenecarbothioamide (PubChem CID 81278451) has the molecular formula C10H11F3N2S and a molecular weight of 248.27 g/mol. Its IUPAC name is 2-methyl-4-(2,2,2-trifluoroethylamino)benzenecarbothioamide.

Molecular Properties

Compound Name2-methyl-4-(2,2,2-trifluoroethylamino)benzenecarbothioamide
PubChem CID81278451
Molecular FormulaC10H11F3N2S
Molecular Weight248.27 g/mol
Exact Mass248.06
IUPAC Name2-methyl-4-(2,2,2-trifluoroethylamino)benzenecarbothioamide
SMILESCc1cc(NCC(F)(F)F)ccc1C(N)=S
InChIInChI=1S/C10H11F3N2S/c1-6-4-7(15-5-10(11,12)13)2-3-8(6)9(14)16/h2-4,15H,5H2,1H3,(H2,14,16)
InChIKeyCAZNVAHIVUJQSF-UHFFFAOYSA-N
XLogP2.60
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.27
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-4-(2,2,2-trifluoroethylamino)benzenecarbothioamide?
The IUPAC name of 2-methyl-4-(2,2,2-trifluoroethylamino)benzenecarbothioamide (CID 81278451) is 2-methyl-4-(2,2,2-trifluoroethylamino)benzenecarbothioamide.
What is the SMILES notation for 2-methyl-4-(2,2,2-trifluoroethylamino)benzenecarbothioamide?
The canonical SMILES for 2-methyl-4-(2,2,2-trifluoroethylamino)benzenecarbothioamide is Cc1cc(NCC(F)(F)F)ccc1C(N)=S.
What is the InChIKey of 2-methyl-4-(2,2,2-trifluoroethylamino)benzenecarbothioamide?
The InChIKey is CAZNVAHIVUJQSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F3N2S/c1-6-4-7(15-5-10(11,12)13)2-3-8(6)9(14)16/h2-4,15H,5H2,1H3,(H2,14,16).
What are the key properties of 2-methyl-4-(2,2,2-trifluoroethylamino)benzenecarbothioamide?
2-methyl-4-(2,2,2-trifluoroethylamino)benzenecarbothioamide has a molecular weight of 248.27 g/mol, XLogP of 2.60, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(2,2,2-trifluoroethylamino)benzenecarbothioamide is sourced from PubChem (CID 81278451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).