5-chloro-2-[2-(trifluoromethylsulfanyl)ethylamino]benzenecarbothioamide

C10H10ClF3N2S2 — CID 106428945

IUPAC5-chloro-2-[2-(trifluoromethylsulfanyl)ethylamino]benzenecarbothioamide
SMILESNC(=S)c1cc(Cl)ccc1NCCSC(F)(F)F
InChIInChI=1S/C10H10ClF3N2S2/c11-6-1-2-8(7(5-6)9(15)17)16-3-4-18-10(12,13)14/h1-2,5,16H,3-4H2,(H2,15,17)
InChIKeyISEURFTUPONNRC-UHFFFAOYSA-N
MW314.79 g/mol
LogP3.64
Rot. Bonds5

About 5-chloro-2-[2-(trifluoromethylsulfanyl)ethylamino]benzenecarbothioamide

5-chloro-2-[2-(trifluoromethylsulfanyl)ethylamino]benzenecarbothioamide (PubChem CID 106428945) has the molecular formula C10H10ClF3N2S2 and a molecular weight of 314.79 g/mol. Its IUPAC name is 5-chloro-2-[2-(trifluoromethylsulfanyl)ethylamino]benzenecarbothioamide.

Molecular Properties

Compound Name5-chloro-2-[2-(trifluoromethylsulfanyl)ethylamino]benzenecarbothioamide
PubChem CID106428945
Molecular FormulaC10H10ClF3N2S2
Molecular Weight314.79 g/mol
Exact Mass313.99
IUPAC Name5-chloro-2-[2-(trifluoromethylsulfanyl)ethylamino]benzenecarbothioamide
SMILESNC(=S)c1cc(Cl)ccc1NCCSC(F)(F)F
InChIInChI=1S/C10H10ClF3N2S2/c11-6-1-2-8(7(5-6)9(15)17)16-3-4-18-10(12,13)14/h1-2,5,16H,3-4H2,(H2,15,17)
InChIKeyISEURFTUPONNRC-UHFFFAOYSA-N
XLogP3.64
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.79
LogP ≤ 53.64
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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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[2-(trifluoromethylsulfanyl)ethylamino]benzenecarbothioamide?
The IUPAC name of 5-chloro-2-[2-(trifluoromethylsulfanyl)ethylamino]benzenecarbothioamide (CID 106428945) is 5-chloro-2-[2-(trifluoromethylsulfanyl)ethylamino]benzenecarbothioamide.
What is the SMILES notation for 5-chloro-2-[2-(trifluoromethylsulfanyl)ethylamino]benzenecarbothioamide?
The canonical SMILES for 5-chloro-2-[2-(trifluoromethylsulfanyl)ethylamino]benzenecarbothioamide is NC(=S)c1cc(Cl)ccc1NCCSC(F)(F)F.
What is the InChIKey of 5-chloro-2-[2-(trifluoromethylsulfanyl)ethylamino]benzenecarbothioamide?
The InChIKey is ISEURFTUPONNRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClF3N2S2/c11-6-1-2-8(7(5-6)9(15)17)16-3-4-18-10(12,13)14/h1-2,5,16H,3-4H2,(H2,15,17).
What are the key properties of 5-chloro-2-[2-(trifluoromethylsulfanyl)ethylamino]benzenecarbothioamide?
5-chloro-2-[2-(trifluoromethylsulfanyl)ethylamino]benzenecarbothioamide has a molecular weight of 314.79 g/mol, XLogP of 3.64, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[2-(trifluoromethylsulfanyl)ethylamino]benzenecarbothioamide is sourced from PubChem (CID 106428945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).