N-[3,5-bis(trifluoromethyl)phenyl]-2-(diethylamino)-2-sulfanylideneacetamide

C14H14F6N2OS — CID 1255654

IUPACN-[3,5-bis(trifluoromethyl)phenyl]-2-(diethylamino)-2-sulfanylideneacetamide
SMILESCCN(CC)C(=S)C(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C14H14F6N2OS/c1-3-22(4-2)12(24)11(23)21-10-6-8(13(15,16)17)5-9(7-10)14(18,19)20/h5-7H,3-4H2,1-2H3,(H,21,23)
InChIKeyCIBQNBOUGBAUSV-UHFFFAOYSA-N
MW372.33 g/mol
LogP4.33
Rot. Bonds3

About N-[3,5-bis(trifluoromethyl)phenyl]-2-(diethylamino)-2-sulfanylideneacetamide

N-[3,5-bis(trifluoromethyl)phenyl]-2-(diethylamino)-2-sulfanylideneacetamide (PubChem CID 1255654) has the molecular formula C14H14F6N2OS and a molecular weight of 372.33 g/mol. Its IUPAC name is N-[3,5-bis(trifluoromethyl)phenyl]-2-(diethylamino)-2-sulfanylideneacetamide.

Molecular Properties

Compound NameN-[3,5-bis(trifluoromethyl)phenyl]-2-(diethylamino)-2-sulfanylideneacetamide
PubChem CID1255654
Molecular FormulaC14H14F6N2OS
Molecular Weight372.33 g/mol
Exact Mass372.07
IUPAC NameN-[3,5-bis(trifluoromethyl)phenyl]-2-(diethylamino)-2-sulfanylideneacetamide
SMILESCCN(CC)C(=S)C(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C14H14F6N2OS/c1-3-22(4-2)12(24)11(23)21-10-6-8(13(15,16)17)5-9(7-10)14(18,19)20/h5-7H,3-4H2,1-2H3,(H,21,23)
InChIKeyCIBQNBOUGBAUSV-UHFFFAOYSA-N
XLogP4.33
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.33
LogP ≤ 54.33
H-Bond Donors ≤ 51
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 N-[3,5-bis(trifluoromethyl)phenyl]-2-(diethylamino)-2-sulfanylideneacetamide?
The IUPAC name of N-[3,5-bis(trifluoromethyl)phenyl]-2-(diethylamino)-2-sulfanylideneacetamide (CID 1255654) is N-[3,5-bis(trifluoromethyl)phenyl]-2-(diethylamino)-2-sulfanylideneacetamide.
What is the SMILES notation for N-[3,5-bis(trifluoromethyl)phenyl]-2-(diethylamino)-2-sulfanylideneacetamide?
The canonical SMILES for N-[3,5-bis(trifluoromethyl)phenyl]-2-(diethylamino)-2-sulfanylideneacetamide is CCN(CC)C(=S)C(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of N-[3,5-bis(trifluoromethyl)phenyl]-2-(diethylamino)-2-sulfanylideneacetamide?
The InChIKey is CIBQNBOUGBAUSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F6N2OS/c1-3-22(4-2)12(24)11(23)21-10-6-8(13(15,16)17)5-9(7-10)14(18,19)20/h5-7H,3-4H2,1-2H3,(H,21,23).
What are the key properties of N-[3,5-bis(trifluoromethyl)phenyl]-2-(diethylamino)-2-sulfanylideneacetamide?
N-[3,5-bis(trifluoromethyl)phenyl]-2-(diethylamino)-2-sulfanylideneacetamide has a molecular weight of 372.33 g/mol, XLogP of 4.33, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,5-bis(trifluoromethyl)phenyl]-2-(diethylamino)-2-sulfanylideneacetamide is sourced from PubChem (CID 1255654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).