2-morpholin-4-yl-N-[[4-pentoxy-3-(trifluoromethyl)phenyl]carbamothioyl]acetamide

C19H26F3N3O3S — CID 25173246

IUPAC2-morpholin-4-yl-N-[[4-pentoxy-3-(trifluoromethyl)phenyl]carbamothioyl]acetamide
SMILESCCCCCOc1ccc(NC(=S)NC(=O)CN2CCOCC2)cc1C(F)(F)F
InChIInChI=1S/C19H26F3N3O3S/c1-2-3-4-9-28-16-6-5-14(12-15(16)19(20,21)22)23-18(29)24-17(26)13-25-7-10-27-11-8-25/h5-6,12H,2-4,7-11,13H2,1H3,(H2,23,24,26,29)
InChIKeyIBVRWRUVYBBFTC-UHFFFAOYSA-N
MW433.50 g/mol
LogP3.42
Rot. Bonds8

About 2-morpholin-4-yl-N-[[4-pentoxy-3-(trifluoromethyl)phenyl]carbamothioyl]acetamide

2-morpholin-4-yl-N-[[4-pentoxy-3-(trifluoromethyl)phenyl]carbamothioyl]acetamide (PubChem CID 25173246) has the molecular formula C19H26F3N3O3S and a molecular weight of 433.50 g/mol. Its IUPAC name is 2-morpholin-4-yl-N-[[4-pentoxy-3-(trifluoromethyl)phenyl]carbamothioyl]acetamide.

Molecular Properties

Compound Name2-morpholin-4-yl-N-[[4-pentoxy-3-(trifluoromethyl)phenyl]carbamothioyl]acetamide
PubChem CID25173246
Molecular FormulaC19H26F3N3O3S
Molecular Weight433.50 g/mol
Exact Mass433.16
IUPAC Name2-morpholin-4-yl-N-[[4-pentoxy-3-(trifluoromethyl)phenyl]carbamothioyl]acetamide
SMILESCCCCCOc1ccc(NC(=S)NC(=O)CN2CCOCC2)cc1C(F)(F)F
InChIInChI=1S/C19H26F3N3O3S/c1-2-3-4-9-28-16-6-5-14(12-15(16)19(20,21)22)23-18(29)24-17(26)13-25-7-10-27-11-8-25/h5-6,12H,2-4,7-11,13H2,1H3,(H2,23,24,26,29)
InChIKeyIBVRWRUVYBBFTC-UHFFFAOYSA-N
XLogP3.42
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.50
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 2-morpholin-4-yl-N-[[4-pentoxy-3-(trifluoromethyl)phenyl]carbamothioyl]acetamide?
The IUPAC name of 2-morpholin-4-yl-N-[[4-pentoxy-3-(trifluoromethyl)phenyl]carbamothioyl]acetamide (CID 25173246) is 2-morpholin-4-yl-N-[[4-pentoxy-3-(trifluoromethyl)phenyl]carbamothioyl]acetamide.
What is the SMILES notation for 2-morpholin-4-yl-N-[[4-pentoxy-3-(trifluoromethyl)phenyl]carbamothioyl]acetamide?
The canonical SMILES for 2-morpholin-4-yl-N-[[4-pentoxy-3-(trifluoromethyl)phenyl]carbamothioyl]acetamide is CCCCCOc1ccc(NC(=S)NC(=O)CN2CCOCC2)cc1C(F)(F)F.
What is the InChIKey of 2-morpholin-4-yl-N-[[4-pentoxy-3-(trifluoromethyl)phenyl]carbamothioyl]acetamide?
The InChIKey is IBVRWRUVYBBFTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26F3N3O3S/c1-2-3-4-9-28-16-6-5-14(12-15(16)19(20,21)22)23-18(29)24-17(26)13-25-7-10-27-11-8-25/h5-6,12H,2-4,7-11,13H2,1H3,(H2,23,24,26,29).
What are the key properties of 2-morpholin-4-yl-N-[[4-pentoxy-3-(trifluoromethyl)phenyl]carbamothioyl]acetamide?
2-morpholin-4-yl-N-[[4-pentoxy-3-(trifluoromethyl)phenyl]carbamothioyl]acetamide has a molecular weight of 433.50 g/mol, XLogP of 3.42, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-morpholin-4-yl-N-[[4-pentoxy-3-(trifluoromethyl)phenyl]carbamothioyl]acetamide is sourced from PubChem (CID 25173246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).