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

C14H14F6N2OS — CID 17385638

IUPACN-[3,5-bis(trifluoromethyl)phenyl]-2-(butylamino)-2-sulfanylideneacetamide
SMILESCCCCNC(=S)C(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C14H14F6N2OS/c1-2-3-4-21-12(24)11(23)22-10-6-8(13(15,16)17)5-9(7-10)14(18,19)20/h5-7H,2-4H2,1H3,(H,21,24)(H,22,23)
InChIKeyUKNRNGYHDDWDAV-UHFFFAOYSA-N
MW372.33 g/mol
LogP4.38
Rot. Bonds4

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

N-[3,5-bis(trifluoromethyl)phenyl]-2-(butylamino)-2-sulfanylideneacetamide (PubChem CID 17385638) 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-(butylamino)-2-sulfanylideneacetamide.

Molecular Properties

Compound NameN-[3,5-bis(trifluoromethyl)phenyl]-2-(butylamino)-2-sulfanylideneacetamide
PubChem CID17385638
Molecular FormulaC14H14F6N2OS
Molecular Weight372.33 g/mol
Exact Mass372.07
IUPAC NameN-[3,5-bis(trifluoromethyl)phenyl]-2-(butylamino)-2-sulfanylideneacetamide
SMILESCCCCNC(=S)C(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C14H14F6N2OS/c1-2-3-4-21-12(24)11(23)22-10-6-8(13(15,16)17)5-9(7-10)14(18,19)20/h5-7H,2-4H2,1H3,(H,21,24)(H,22,23)
InChIKeyUKNRNGYHDDWDAV-UHFFFAOYSA-N
XLogP4.38
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.33
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

N-[3,5-bis(trifluoromethyl)phenyl]-N',N'-dibutyloxamide
CID 108524560
2-[3,5-bis(trifluoromethyl)phenyl]-N-butyl-2-methylpropanamide
CID 102482272
N'-[3,5-bis(trifluoromethyl)phenyl]-N-[2-(diethylamino)ethyl]oxamide
CID 108522216
1-[3,5-bis(trifluoromethyl)phenyl]-3-(3-hydroxypropyl)thiourea
CID 127087910
1-[3,5-bis(trifluoromethyl)phenyl]-3-(7,7-dimethyl-6-oxooctyl)thiourea
CID 166152877
4-[4-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]phenoxy]-N-butylpyridine-2-carboxamide
CID 74539841
2-[3,5-bis(trifluoromethyl)anilino]-N-[(4-ethylthiophen-2-yl)methyl]-2-sulfanylideneacetamide
CID 139833864
2-(butylamino)-N-[4-(pyridin-4-ylmethyl)phenyl]-2-sulfanylideneacetamide
CID 17386378
N'-[3,5-bis(trifluoromethyl)phenyl]-N-(3,4-dimethylphenyl)oxamide
CID 108523144
3-[3,5-bis(trifluoromethyl)phenyl]-1,1-dipropylurea
CID 127585442
1-N-butyl-4-N-[3-(trifluoromethyl)phenyl]benzene-1,4-dicarboxamide
CID 109043779
(Z)-3-[3,5-bis(trifluoromethyl)anilino]-N-(3-butoxypropyl)-2-cyanoprop-2-enamide
CID 108837131

Frequently Asked Questions

What is the IUPAC name of N-[3,5-bis(trifluoromethyl)phenyl]-2-(butylamino)-2-sulfanylideneacetamide?
The IUPAC name of N-[3,5-bis(trifluoromethyl)phenyl]-2-(butylamino)-2-sulfanylideneacetamide (CID 17385638) is N-[3,5-bis(trifluoromethyl)phenyl]-2-(butylamino)-2-sulfanylideneacetamide.
What is the SMILES notation for N-[3,5-bis(trifluoromethyl)phenyl]-2-(butylamino)-2-sulfanylideneacetamide?
The canonical SMILES for N-[3,5-bis(trifluoromethyl)phenyl]-2-(butylamino)-2-sulfanylideneacetamide is CCCCNC(=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-(butylamino)-2-sulfanylideneacetamide?
The InChIKey is UKNRNGYHDDWDAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F6N2OS/c1-2-3-4-21-12(24)11(23)22-10-6-8(13(15,16)17)5-9(7-10)14(18,19)20/h5-7H,2-4H2,1H3,(H,21,24)(H,22,23).
What are the key properties of N-[3,5-bis(trifluoromethyl)phenyl]-2-(butylamino)-2-sulfanylideneacetamide?
N-[3,5-bis(trifluoromethyl)phenyl]-2-(butylamino)-2-sulfanylideneacetamide has a molecular weight of 372.33 g/mol, XLogP of 4.38, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,5-bis(trifluoromethyl)phenyl]-2-(butylamino)-2-sulfanylideneacetamide is sourced from PubChem (CID 17385638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).