4-propoxy-N-[[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]carbamothioyl]benzamide

C22H24F3N3O2S — CID 3772412

IUPAC4-propoxy-N-[[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]carbamothioyl]benzamide
SMILESCCCOc1ccc(C(=O)NC(=S)Nc2cc(C(F)(F)F)ccc2N2CCCC2)cc1
InChIInChI=1S/C22H24F3N3O2S/c1-2-13-30-17-8-5-15(6-9-17)20(29)27-21(31)26-18-14-16(22(23,24)25)7-10-19(18)28-11-3-4-12-28/h5-10,14H,2-4,11-13H2,1H3,(H2,26,27,29,31)
InChIKeyTYEGTWFHNZKBQT-UHFFFAOYSA-N
MW451.51 g/mol
LogP5.22
Rot. Bonds6

About 4-propoxy-N-[[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]carbamothioyl]benzamide

4-propoxy-N-[[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]carbamothioyl]benzamide (PubChem CID 3772412) has the molecular formula C22H24F3N3O2S and a molecular weight of 451.51 g/mol. Its IUPAC name is 4-propoxy-N-[[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name4-propoxy-N-[[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]carbamothioyl]benzamide
PubChem CID3772412
Molecular FormulaC22H24F3N3O2S
Molecular Weight451.51 g/mol
Exact Mass451.15
IUPAC Name4-propoxy-N-[[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]carbamothioyl]benzamide
SMILESCCCOc1ccc(C(=O)NC(=S)Nc2cc(C(F)(F)F)ccc2N2CCCC2)cc1
InChIInChI=1S/C22H24F3N3O2S/c1-2-13-30-17-8-5-15(6-9-17)20(29)27-21(31)26-18-14-16(22(23,24)25)7-10-19(18)28-11-3-4-12-28/h5-10,14H,2-4,11-13H2,1H3,(H2,26,27,29,31)
InChIKeyTYEGTWFHNZKBQT-UHFFFAOYSA-N
XLogP5.22
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.51
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3,5-diethoxy-N-[[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]carbamothioyl]benzamide
CID 3425044
4-ethoxy-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]benzamide
CID 1395997
3,4-dichloro-N-[[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]carbamothioyl]benzamide
CID 17307915
4-hexoxy-N-[(2-pyrrolidin-1-ylphenyl)carbamothioyl]benzamide
CID 4502378
4-butan-2-yloxy-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]benzamide
CID 3795149
4-phenylmethoxy-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]benzamide
CID 2066084
N-[[2-(4-methylsulfonylpiperazin-1-yl)phenyl]carbamothioyl]-4-propoxybenzamide
CID 4273650
N-[[4-iodo-2-(trifluoromethyl)phenyl]carbamothioyl]-4-propoxybenzamide
CID 4317523
4-ethoxy-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]benzamide
CID 2093034
2-(4-tert-butylphenoxy)-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]acetamide
CID 3632029
4-bromo-N-[[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]carbamothioyl]benzamide;hydrochloride
CID 2940868
N-[[2-(azocan-1-yl)-5-(trifluoromethyl)phenyl]carbamothioyl]-2,3-dihydrothiophene-4-carboxamide
CID 143868597

Frequently Asked Questions

What is the IUPAC name of 4-propoxy-N-[[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]carbamothioyl]benzamide?
The IUPAC name of 4-propoxy-N-[[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]carbamothioyl]benzamide (CID 3772412) is 4-propoxy-N-[[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 4-propoxy-N-[[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]carbamothioyl]benzamide?
The canonical SMILES for 4-propoxy-N-[[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]carbamothioyl]benzamide is CCCOc1ccc(C(=O)NC(=S)Nc2cc(C(F)(F)F)ccc2N2CCCC2)cc1.
What is the InChIKey of 4-propoxy-N-[[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]carbamothioyl]benzamide?
The InChIKey is TYEGTWFHNZKBQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F3N3O2S/c1-2-13-30-17-8-5-15(6-9-17)20(29)27-21(31)26-18-14-16(22(23,24)25)7-10-19(18)28-11-3-4-12-28/h5-10,14H,2-4,11-13H2,1H3,(H2,26,27,29,31).
What are the key properties of 4-propoxy-N-[[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]carbamothioyl]benzamide?
4-propoxy-N-[[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]carbamothioyl]benzamide has a molecular weight of 451.51 g/mol, XLogP of 5.22, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propoxy-N-[[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 3772412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).