N-[[4-pentoxy-3-(trifluoromethyl)phenyl]carbamothioyl]pyridine-3-carboxamide

C19H20F3N3O2S — CID 11640186

IUPACN-[[4-pentoxy-3-(trifluoromethyl)phenyl]carbamothioyl]pyridine-3-carboxamide
SMILESCCCCCOc1ccc(NC(=S)NC(=O)c2cccnc2)cc1C(F)(F)F
InChIInChI=1S/C19H20F3N3O2S/c1-2-3-4-10-27-16-8-7-14(11-15(16)19(20,21)22)24-18(28)25-17(26)13-6-5-9-23-12-13/h5-9,11-12H,2-4,10H2,1H3,(H2,24,25,26,28)
InChIKeyWJSGOXONRXFGRY-UHFFFAOYSA-N
MW411.45 g/mol
LogP4.80
Rot. Bonds7

About N-[[4-pentoxy-3-(trifluoromethyl)phenyl]carbamothioyl]pyridine-3-carboxamide

N-[[4-pentoxy-3-(trifluoromethyl)phenyl]carbamothioyl]pyridine-3-carboxamide (PubChem CID 11640186) has the molecular formula C19H20F3N3O2S and a molecular weight of 411.45 g/mol. Its IUPAC name is N-[[4-pentoxy-3-(trifluoromethyl)phenyl]carbamothioyl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[[4-pentoxy-3-(trifluoromethyl)phenyl]carbamothioyl]pyridine-3-carboxamide
PubChem CID11640186
Molecular FormulaC19H20F3N3O2S
Molecular Weight411.45 g/mol
Exact Mass411.12
IUPAC NameN-[[4-pentoxy-3-(trifluoromethyl)phenyl]carbamothioyl]pyridine-3-carboxamide
SMILESCCCCCOc1ccc(NC(=S)NC(=O)c2cccnc2)cc1C(F)(F)F
InChIInChI=1S/C19H20F3N3O2S/c1-2-3-4-10-27-16-8-7-14(11-15(16)19(20,21)22)24-18(28)25-17(26)13-6-5-9-23-12-13/h5-9,11-12H,2-4,10H2,1H3,(H2,24,25,26,28)
InChIKeyWJSGOXONRXFGRY-UHFFFAOYSA-N
XLogP4.80
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.45
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 N-[[4-pentoxy-3-(trifluoromethyl)phenyl]carbamothioyl]pyridine-3-carboxamide?
The IUPAC name of N-[[4-pentoxy-3-(trifluoromethyl)phenyl]carbamothioyl]pyridine-3-carboxamide (CID 11640186) is N-[[4-pentoxy-3-(trifluoromethyl)phenyl]carbamothioyl]pyridine-3-carboxamide.
What is the SMILES notation for N-[[4-pentoxy-3-(trifluoromethyl)phenyl]carbamothioyl]pyridine-3-carboxamide?
The canonical SMILES for N-[[4-pentoxy-3-(trifluoromethyl)phenyl]carbamothioyl]pyridine-3-carboxamide is CCCCCOc1ccc(NC(=S)NC(=O)c2cccnc2)cc1C(F)(F)F.
What is the InChIKey of N-[[4-pentoxy-3-(trifluoromethyl)phenyl]carbamothioyl]pyridine-3-carboxamide?
The InChIKey is WJSGOXONRXFGRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F3N3O2S/c1-2-3-4-10-27-16-8-7-14(11-15(16)19(20,21)22)24-18(28)25-17(26)13-6-5-9-23-12-13/h5-9,11-12H,2-4,10H2,1H3,(H2,24,25,26,28).
What are the key properties of N-[[4-pentoxy-3-(trifluoromethyl)phenyl]carbamothioyl]pyridine-3-carboxamide?
N-[[4-pentoxy-3-(trifluoromethyl)phenyl]carbamothioyl]pyridine-3-carboxamide has a molecular weight of 411.45 g/mol, XLogP of 4.80, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-pentoxy-3-(trifluoromethyl)phenyl]carbamothioyl]pyridine-3-carboxamide is sourced from PubChem (CID 11640186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).