2-chloro-6-[2-(2,2,2-trifluoroethoxy)ethylamino]benzenecarbothioamide

C11H12ClF3N2OS — CID 63828669

IUPAC2-chloro-6-[2-(2,2,2-trifluoroethoxy)ethylamino]benzenecarbothioamide
SMILESNC(=S)c1c(Cl)cccc1NCCOCC(F)(F)F
InChIInChI=1S/C11H12ClF3N2OS/c12-7-2-1-3-8(9(7)10(16)19)17-4-5-18-6-11(13,14)15/h1-3,17H,4-6H2,(H2,16,19)
InChIKeyNOOLQANWQPLYGF-UHFFFAOYSA-N
MW312.74 g/mol
LogP2.96
Rot. Bonds6

About 2-chloro-6-[2-(2,2,2-trifluoroethoxy)ethylamino]benzenecarbothioamide

2-chloro-6-[2-(2,2,2-trifluoroethoxy)ethylamino]benzenecarbothioamide (PubChem CID 63828669) has the molecular formula C11H12ClF3N2OS and a molecular weight of 312.74 g/mol. Its IUPAC name is 2-chloro-6-[2-(2,2,2-trifluoroethoxy)ethylamino]benzenecarbothioamide.

Molecular Properties

Compound Name2-chloro-6-[2-(2,2,2-trifluoroethoxy)ethylamino]benzenecarbothioamide
PubChem CID63828669
Molecular FormulaC11H12ClF3N2OS
Molecular Weight312.74 g/mol
Exact Mass312.03
IUPAC Name2-chloro-6-[2-(2,2,2-trifluoroethoxy)ethylamino]benzenecarbothioamide
SMILESNC(=S)c1c(Cl)cccc1NCCOCC(F)(F)F
InChIInChI=1S/C11H12ClF3N2OS/c12-7-2-1-3-8(9(7)10(16)19)17-4-5-18-6-11(13,14)15/h1-3,17H,4-6H2,(H2,16,19)
InChIKeyNOOLQANWQPLYGF-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

2-chloro-6-[2-(2-methoxyethoxy)ethylamino]benzenecarbothioamide
CID 62497704
2-(2-carbamothioyl-3-chloroanilino)ethyl carbamate
CID 83204135
2-chloro-6-[2-(3-methylbutoxy)ethylamino]benzenecarbothioamide
CID 55079469
3-chloro-2-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]aniline
CID 54961642
5-chloro-2-[2-(2,2,2-trifluoroethoxy)ethylamino]benzenecarbothioamide
CID 55260697
2-chloro-6-(2,2,2-trifluoroethoxy)benzenecarbothioamide
CID 62496555
2-chloro-N-[2-(3,3,3-trifluoropropoxy)ethyl]aniline
CID 82959152
2-chloro-6-(2-cyclopentylethylamino)benzenecarbothioamide
CID 62496318
2-chloro-6-(3-phenylpropylamino)benzenecarbothioamide
CID 62495977
2-chloro-6-[2-(2-fluorophenyl)ethylamino]benzenecarbothioamide
CID 62501596
2-chloro-N-[2-(2,2,2-trifluoroethoxy)ethyl]-6-(trifluoromethyl)aniline
CID 61492678
2-chloro-6-[(2-chlorophenyl)methylamino]benzenecarbothioamide
CID 62500756

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-[2-(2,2,2-trifluoroethoxy)ethylamino]benzenecarbothioamide?
The IUPAC name of 2-chloro-6-[2-(2,2,2-trifluoroethoxy)ethylamino]benzenecarbothioamide (CID 63828669) is 2-chloro-6-[2-(2,2,2-trifluoroethoxy)ethylamino]benzenecarbothioamide.
What is the SMILES notation for 2-chloro-6-[2-(2,2,2-trifluoroethoxy)ethylamino]benzenecarbothioamide?
The canonical SMILES for 2-chloro-6-[2-(2,2,2-trifluoroethoxy)ethylamino]benzenecarbothioamide is NC(=S)c1c(Cl)cccc1NCCOCC(F)(F)F.
What is the InChIKey of 2-chloro-6-[2-(2,2,2-trifluoroethoxy)ethylamino]benzenecarbothioamide?
The InChIKey is NOOLQANWQPLYGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClF3N2OS/c12-7-2-1-3-8(9(7)10(16)19)17-4-5-18-6-11(13,14)15/h1-3,17H,4-6H2,(H2,16,19).
What are the key properties of 2-chloro-6-[2-(2,2,2-trifluoroethoxy)ethylamino]benzenecarbothioamide?
2-chloro-6-[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 2-chloro-6-[2-(2,2,2-trifluoroethoxy)ethylamino]benzenecarbothioamide is sourced from PubChem (CID 63828669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).