2-[ethyl(2,2,2-trifluoroethyl)amino]-4-methoxybenzenecarbothioamide

C12H15F3N2OS — CID 81306601

IUPAC2-[ethyl(2,2,2-trifluoroethyl)amino]-4-methoxybenzenecarbothioamide
SMILESCCN(CC(F)(F)F)c1cc(OC)ccc1C(N)=S
InChIInChI=1S/C12H15F3N2OS/c1-3-17(7-12(13,14)15)10-6-8(18-2)4-5-9(10)11(16)19/h4-6H,3,7H2,1-2H3,(H2,16,19)
InChIKeyDMRWTAMHIRLNDV-UHFFFAOYSA-N
MW292.33 g/mol
LogP2.72
Rot. Bonds5

About 2-[ethyl(2,2,2-trifluoroethyl)amino]-4-methoxybenzenecarbothioamide

2-[ethyl(2,2,2-trifluoroethyl)amino]-4-methoxybenzenecarbothioamide (PubChem CID 81306601) has the molecular formula C12H15F3N2OS and a molecular weight of 292.33 g/mol. Its IUPAC name is 2-[ethyl(2,2,2-trifluoroethyl)amino]-4-methoxybenzenecarbothioamide.

Molecular Properties

Compound Name2-[ethyl(2,2,2-trifluoroethyl)amino]-4-methoxybenzenecarbothioamide
PubChem CID81306601
Molecular FormulaC12H15F3N2OS
Molecular Weight292.33 g/mol
Exact Mass292.09
IUPAC Name2-[ethyl(2,2,2-trifluoroethyl)amino]-4-methoxybenzenecarbothioamide
SMILESCCN(CC(F)(F)F)c1cc(OC)ccc1C(N)=S
InChIInChI=1S/C12H15F3N2OS/c1-3-17(7-12(13,14)15)10-6-8(18-2)4-5-9(10)11(16)19/h4-6H,3,7H2,1-2H3,(H2,16,19)
InChIKeyDMRWTAMHIRLNDV-UHFFFAOYSA-N
XLogP2.72
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.33
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[ethyl(oxolan-2-ylmethyl)amino]-4-methoxybenzenecarbothioamide
CID 81305905
2-(2-carbamothioyl-5-methoxy-N-propylanilino)-N,N-dimethylacetamide
CID 81298153
2-[2-hydroxyethyl(methyl)amino]-4-methoxybenzenecarbothioamide
CID 81306245
2-[2-amino-5-methoxy-N-(2,2,2-trifluoroethyl)anilino]ethanol
CID 107478362
2-[benzyl(methyl)amino]-4-methoxybenzenecarbothioamide
CID 81306308
4-methoxy-2-(2-methoxy-N-methylanilino)benzenecarbothioamide
CID 81298185
2-[cyclopentylmethyl(methyl)amino]-4-methoxybenzenecarbothioamide
CID 81306773
2-fluoro-4-[propyl(2,2,2-trifluoroethyl)amino]benzenecarbothioamide
CID 115368172
2-[[1-(dimethylamino)cyclobutyl]methyl-methylamino]-4-methoxybenzenecarbothioamide
CID 105418138
2-[ethyl-(2-hydroxy-2-methylpropyl)amino]benzenecarbothioamide
CID 79379095
2-(2-carbamothioyl-5-methoxy-N-methylanilino)-N-propan-2-ylacetamide
CID 81305666
2-[(3-chlorophenyl)methyl-methylamino]-4-methoxybenzenecarbothioamide
CID 81297786

Frequently Asked Questions

What is the IUPAC name of 2-[ethyl(2,2,2-trifluoroethyl)amino]-4-methoxybenzenecarbothioamide?
The IUPAC name of 2-[ethyl(2,2,2-trifluoroethyl)amino]-4-methoxybenzenecarbothioamide (CID 81306601) is 2-[ethyl(2,2,2-trifluoroethyl)amino]-4-methoxybenzenecarbothioamide.
What is the SMILES notation for 2-[ethyl(2,2,2-trifluoroethyl)amino]-4-methoxybenzenecarbothioamide?
The canonical SMILES for 2-[ethyl(2,2,2-trifluoroethyl)amino]-4-methoxybenzenecarbothioamide is CCN(CC(F)(F)F)c1cc(OC)ccc1C(N)=S.
What is the InChIKey of 2-[ethyl(2,2,2-trifluoroethyl)amino]-4-methoxybenzenecarbothioamide?
The InChIKey is DMRWTAMHIRLNDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N2OS/c1-3-17(7-12(13,14)15)10-6-8(18-2)4-5-9(10)11(16)19/h4-6H,3,7H2,1-2H3,(H2,16,19).
What are the key properties of 2-[ethyl(2,2,2-trifluoroethyl)amino]-4-methoxybenzenecarbothioamide?
2-[ethyl(2,2,2-trifluoroethyl)amino]-4-methoxybenzenecarbothioamide has a molecular weight of 292.33 g/mol, XLogP of 2.72, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[ethyl(2,2,2-trifluoroethyl)amino]-4-methoxybenzenecarbothioamide is sourced from PubChem (CID 81306601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).