1-[(3-morpholin-4-ylthiolan-3-yl)methyl]-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]urea

C20H24F3N3O2S — CID 112829688

IUPAC1-[(3-morpholin-4-ylthiolan-3-yl)methyl]-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]urea
SMILESO=C(NCC#Cc1cccc(C(F)(F)F)c1)NCC1(N2CCOCC2)CCSC1
InChIInChI=1S/C20H24F3N3O2S/c21-20(22,23)17-5-1-3-16(13-17)4-2-7-24-18(27)25-14-19(6-12-29-15-19)26-8-10-28-11-9-26/h1,3,5,13H,6-12,14-15H2,(H2,24,25,27)
InChIKeyAKQFGNIHXRDJDL-UHFFFAOYSA-N
MW427.49 g/mol
LogP2.56
Rot. Bonds4

About 1-[(3-morpholin-4-ylthiolan-3-yl)methyl]-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]urea

1-[(3-morpholin-4-ylthiolan-3-yl)methyl]-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]urea (PubChem CID 112829688) has the molecular formula C20H24F3N3O2S and a molecular weight of 427.49 g/mol. Its IUPAC name is 1-[(3-morpholin-4-ylthiolan-3-yl)methyl]-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]urea.

Molecular Properties

Compound Name1-[(3-morpholin-4-ylthiolan-3-yl)methyl]-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]urea
PubChem CID112829688
Molecular FormulaC20H24F3N3O2S
Molecular Weight427.49 g/mol
Exact Mass427.15
IUPAC Name1-[(3-morpholin-4-ylthiolan-3-yl)methyl]-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]urea
SMILESO=C(NCC#Cc1cccc(C(F)(F)F)c1)NCC1(N2CCOCC2)CCSC1
InChIInChI=1S/C20H24F3N3O2S/c21-20(22,23)17-5-1-3-16(13-17)4-2-7-24-18(27)25-14-19(6-12-29-15-19)26-8-10-28-11-9-26/h1,3,5,13H,6-12,14-15H2,(H2,24,25,27)
InChIKeyAKQFGNIHXRDJDL-UHFFFAOYSA-N
XLogP2.56
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.49
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-morpholin-4-ylthiolan-3-yl)methyl]-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]urea?
The IUPAC name of 1-[(3-morpholin-4-ylthiolan-3-yl)methyl]-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]urea (CID 112829688) is 1-[(3-morpholin-4-ylthiolan-3-yl)methyl]-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]urea.
What is the SMILES notation for 1-[(3-morpholin-4-ylthiolan-3-yl)methyl]-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]urea?
The canonical SMILES for 1-[(3-morpholin-4-ylthiolan-3-yl)methyl]-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]urea is O=C(NCC#Cc1cccc(C(F)(F)F)c1)NCC1(N2CCOCC2)CCSC1.
What is the InChIKey of 1-[(3-morpholin-4-ylthiolan-3-yl)methyl]-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]urea?
The InChIKey is AKQFGNIHXRDJDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F3N3O2S/c21-20(22,23)17-5-1-3-16(13-17)4-2-7-24-18(27)25-14-19(6-12-29-15-19)26-8-10-28-11-9-26/h1,3,5,13H,6-12,14-15H2,(H2,24,25,27).
What are the key properties of 1-[(3-morpholin-4-ylthiolan-3-yl)methyl]-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]urea?
1-[(3-morpholin-4-ylthiolan-3-yl)methyl]-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]urea has a molecular weight of 427.49 g/mol, XLogP of 2.56, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-morpholin-4-ylthiolan-3-yl)methyl]-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]urea is sourced from PubChem (CID 112829688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).