5-chloro-2-[2-(2,2,2-trifluoroethoxy)ethylamino]benzenecarbothioamide

C11H12ClF3N2OS — CID 55260697

IUPAC5-chloro-2-[2-(2,2,2-trifluoroethoxy)ethylamino]benzenecarbothioamide
SMILESNC(=S)c1cc(Cl)ccc1NCCOCC(F)(F)F
InChIInChI=1S/C11H12ClF3N2OS/c12-7-1-2-9(8(5-7)10(16)19)17-3-4-18-6-11(13,14)15/h1-2,5,17H,3-4,6H2,(H2,16,19)
InChIKeyVTGWKJYGCASAFH-UHFFFAOYSA-N
MW312.74 g/mol
LogP2.96
Rot. Bonds6

About 5-chloro-2-[2-(2,2,2-trifluoroethoxy)ethylamino]benzenecarbothioamide

5-chloro-2-[2-(2,2,2-trifluoroethoxy)ethylamino]benzenecarbothioamide (PubChem CID 55260697) has the molecular formula C11H12ClF3N2OS and a molecular weight of 312.74 g/mol. Its IUPAC name is 5-chloro-2-[2-(2,2,2-trifluoroethoxy)ethylamino]benzenecarbothioamide.

Molecular Properties

Compound Name5-chloro-2-[2-(2,2,2-trifluoroethoxy)ethylamino]benzenecarbothioamide
PubChem CID55260697
Molecular FormulaC11H12ClF3N2OS
Molecular Weight312.74 g/mol
Exact Mass312.03
IUPAC Name5-chloro-2-[2-(2,2,2-trifluoroethoxy)ethylamino]benzenecarbothioamide
SMILESNC(=S)c1cc(Cl)ccc1NCCOCC(F)(F)F
InChIInChI=1S/C11H12ClF3N2OS/c12-7-1-2-9(8(5-7)10(16)19)17-3-4-18-6-11(13,14)15/h1-2,5,17H,3-4,6H2,(H2,16,19)
InChIKeyVTGWKJYGCASAFH-UHFFFAOYSA-N
XLogP2.96
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.74
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-2-[2-(trifluoromethylsulfanyl)ethylamino]benzenecarbothioamide
CID 106428945
2-bromo-3-fluoro-4-[2-(2,2,2-trifluoroethoxy)ethylamino]benzenecarbothioamide
CID 107535134
2-chloro-6-[2-(2,2,2-trifluoroethoxy)ethylamino]benzenecarbothioamide
CID 63828669
4-chloro-2-fluoro-N-[3-(2,2,2-trifluoroethoxy)propyl]aniline
CID 54961611
5-chloro-2-(2-methylsulfanylethylamino)benzenecarbothioamide
CID 63957410
5-chloro-2-[2-(dimethylamino)ethylamino]benzenecarbothioamide
CID 62493997
5-chloro-2-(4-propan-2-yloxybutylamino)benzenecarbothioamide
CID 106010192
5-fluoro-2-[2-(2-methoxyethoxy)ethylamino]benzenecarbothioamide
CID 63672707
4-chloro-2-(2,2,2-trifluoroethoxy)benzenecarbothioamide
CID 63094186
2-(2-carbamothioyl-4-fluoroanilino)ethyl carbamate
CID 83205178
5-chloro-2-[(2-fluorophenyl)methylamino]benzenecarbothioamide
CID 62494181
5-chloro-2-(3,3,3-trifluoropropoxy)benzenecarbothioamide
CID 82955460

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[2-(2,2,2-trifluoroethoxy)ethylamino]benzenecarbothioamide?
The IUPAC name of 5-chloro-2-[2-(2,2,2-trifluoroethoxy)ethylamino]benzenecarbothioamide (CID 55260697) is 5-chloro-2-[2-(2,2,2-trifluoroethoxy)ethylamino]benzenecarbothioamide.
What is the SMILES notation for 5-chloro-2-[2-(2,2,2-trifluoroethoxy)ethylamino]benzenecarbothioamide?
The canonical SMILES for 5-chloro-2-[2-(2,2,2-trifluoroethoxy)ethylamino]benzenecarbothioamide is NC(=S)c1cc(Cl)ccc1NCCOCC(F)(F)F.
What is the InChIKey of 5-chloro-2-[2-(2,2,2-trifluoroethoxy)ethylamino]benzenecarbothioamide?
The InChIKey is VTGWKJYGCASAFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClF3N2OS/c12-7-1-2-9(8(5-7)10(16)19)17-3-4-18-6-11(13,14)15/h1-2,5,17H,3-4,6H2,(H2,16,19).
What are the key properties of 5-chloro-2-[2-(2,2,2-trifluoroethoxy)ethylamino]benzenecarbothioamide?
5-chloro-2-[2-(2,2,2-trifluoroethoxy)ethylamino]benzenecarbothioamide has a molecular weight of 312.74 g/mol, XLogP of 2.96, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[2-(2,2,2-trifluoroethoxy)ethylamino]benzenecarbothioamide is sourced from PubChem (CID 55260697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).