2-[3,5-bis(trifluoromethyl)anilino]-N-[(4-ethylthiophen-2-yl)methyl]-2-sulfanylideneacetamide

C17H14F6N2OS2 — CID 139833864

IUPAC2-[3,5-bis(trifluoromethyl)anilino]-N-[(4-ethylthiophen-2-yl)methyl]-2-sulfanylideneacetamide
SMILESCCc1csc(CNC(=O)C(=S)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1
InChIInChI=1S/C17H14F6N2OS2/c1-2-9-3-13(28-8-9)7-24-14(26)15(27)25-12-5-10(16(18,19)20)4-11(6-12)17(21,22)23/h3-6,8H,2,7H2,1H3,(H,24,26)(H,25,27)
InChIKeyUGQCGUVPDBYAHM-UHFFFAOYSA-N
MW440.43 g/mol
LogP5.40
Rot. Bonds4

About 2-[3,5-bis(trifluoromethyl)anilino]-N-[(4-ethylthiophen-2-yl)methyl]-2-sulfanylideneacetamide

2-[3,5-bis(trifluoromethyl)anilino]-N-[(4-ethylthiophen-2-yl)methyl]-2-sulfanylideneacetamide (PubChem CID 139833864) has the molecular formula C17H14F6N2OS2 and a molecular weight of 440.43 g/mol. Its IUPAC name is 2-[3,5-bis(trifluoromethyl)anilino]-N-[(4-ethylthiophen-2-yl)methyl]-2-sulfanylideneacetamide.

Molecular Properties

Compound Name2-[3,5-bis(trifluoromethyl)anilino]-N-[(4-ethylthiophen-2-yl)methyl]-2-sulfanylideneacetamide
PubChem CID139833864
Molecular FormulaC17H14F6N2OS2
Molecular Weight440.43 g/mol
Exact Mass440.05
IUPAC Name2-[3,5-bis(trifluoromethyl)anilino]-N-[(4-ethylthiophen-2-yl)methyl]-2-sulfanylideneacetamide
SMILESCCc1csc(CNC(=O)C(=S)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1
InChIInChI=1S/C17H14F6N2OS2/c1-2-9-3-13(28-8-9)7-24-14(26)15(27)25-12-5-10(16(18,19)20)4-11(6-12)17(21,22)23/h3-6,8H,2,7H2,1H3,(H,24,26)(H,25,27)
InChIKeyUGQCGUVPDBYAHM-UHFFFAOYSA-N
XLogP5.40
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.43
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N'-[3,5-bis(trifluoromethyl)phenyl]-N-(thiophen-2-ylmethyl)oxamide
CID 139833843
N-[3,5-bis(trifluoromethyl)phenyl]-2-(butylamino)-2-sulfanylideneacetamide
CID 17385638
N'-[3-methoxy-5-(trifluoromethyl)phenyl]-N-(thiophen-2-ylmethyl)oxamide
CID 139833835
N-[3,5-bis(trifluoromethyl)phenyl]-N'-[1-(4-ethylphenyl)ethyl]oxamide
CID 108511055
N-[3,5-bis(trifluoromethyl)phenyl]-N',N'-dibutyloxamide
CID 108524560
N-[3,5-bis(trifluoromethyl)phenyl]-2-methylbutanamide
CID 58825547
1-[3,5-bis(trifluoromethyl)phenyl]-3-(2,2-diethoxyethyl)thiourea
CID 127097937
N'-[3,5-bis(trifluoromethyl)phenyl]-N-[2-(diethylamino)ethyl]oxamide
CID 108522216
1-benzyl-3-[3,5-bis(trifluoromethyl)phenyl]urea
CID 45112292
1-[3,5-bis(trifluoromethyl)phenyl]-3-(7,7-dimethyl-6-oxooctyl)thiourea
CID 166152877
N'-[3-nitro-5-(trifluoromethyl)phenyl]-N-(thiophen-2-ylmethyl)oxamide
CID 139833851
3-[3,5-bis(trifluoromethyl)phenyl]-1,1-dipropylurea
CID 127585442

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis(trifluoromethyl)anilino]-N-[(4-ethylthiophen-2-yl)methyl]-2-sulfanylideneacetamide?
The IUPAC name of 2-[3,5-bis(trifluoromethyl)anilino]-N-[(4-ethylthiophen-2-yl)methyl]-2-sulfanylideneacetamide (CID 139833864) is 2-[3,5-bis(trifluoromethyl)anilino]-N-[(4-ethylthiophen-2-yl)methyl]-2-sulfanylideneacetamide.
What is the SMILES notation for 2-[3,5-bis(trifluoromethyl)anilino]-N-[(4-ethylthiophen-2-yl)methyl]-2-sulfanylideneacetamide?
The canonical SMILES for 2-[3,5-bis(trifluoromethyl)anilino]-N-[(4-ethylthiophen-2-yl)methyl]-2-sulfanylideneacetamide is CCc1csc(CNC(=O)C(=S)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1.
What is the InChIKey of 2-[3,5-bis(trifluoromethyl)anilino]-N-[(4-ethylthiophen-2-yl)methyl]-2-sulfanylideneacetamide?
The InChIKey is UGQCGUVPDBYAHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F6N2OS2/c1-2-9-3-13(28-8-9)7-24-14(26)15(27)25-12-5-10(16(18,19)20)4-11(6-12)17(21,22)23/h3-6,8H,2,7H2,1H3,(H,24,26)(H,25,27).
What are the key properties of 2-[3,5-bis(trifluoromethyl)anilino]-N-[(4-ethylthiophen-2-yl)methyl]-2-sulfanylideneacetamide?
2-[3,5-bis(trifluoromethyl)anilino]-N-[(4-ethylthiophen-2-yl)methyl]-2-sulfanylideneacetamide has a molecular weight of 440.43 g/mol, XLogP of 5.40, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-bis(trifluoromethyl)anilino]-N-[(4-ethylthiophen-2-yl)methyl]-2-sulfanylideneacetamide is sourced from PubChem (CID 139833864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).