1-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-3-[(1-thiomorpholin-4-ylcyclopentyl)methyl]urea

C17H31F3N4OS — CID 78891481

IUPAC1-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-3-[(1-thiomorpholin-4-ylcyclopentyl)methyl]urea
SMILESCN(CCCNC(=O)NCC1(N2CCSCC2)CCCC1)CC(F)(F)F
InChIInChI=1S/C17H31F3N4OS/c1-23(14-17(18,19)20)8-4-7-21-15(25)22-13-16(5-2-3-6-16)24-9-11-26-12-10-24/h2-14H2,1H3,(H2,21,22,25)
InChIKeyUEBQNRKOAZPGEZ-UHFFFAOYSA-N
MW396.52 g/mol
LogP2.53
Rot. Bonds8

About 1-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-3-[(1-thiomorpholin-4-ylcyclopentyl)methyl]urea

1-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-3-[(1-thiomorpholin-4-ylcyclopentyl)methyl]urea (PubChem CID 78891481) has the molecular formula C17H31F3N4OS and a molecular weight of 396.52 g/mol. Its IUPAC name is 1-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-3-[(1-thiomorpholin-4-ylcyclopentyl)methyl]urea.

Molecular Properties

Compound Name1-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-3-[(1-thiomorpholin-4-ylcyclopentyl)methyl]urea
PubChem CID78891481
Molecular FormulaC17H31F3N4OS
Molecular Weight396.52 g/mol
Exact Mass396.22
IUPAC Name1-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-3-[(1-thiomorpholin-4-ylcyclopentyl)methyl]urea
SMILESCN(CCCNC(=O)NCC1(N2CCSCC2)CCCC1)CC(F)(F)F
InChIInChI=1S/C17H31F3N4OS/c1-23(14-17(18,19)20)8-4-7-21-15(25)22-13-16(5-2-3-6-16)24-9-11-26-12-10-24/h2-14H2,1H3,(H2,21,22,25)
InChIKeyUEBQNRKOAZPGEZ-UHFFFAOYSA-N
XLogP2.53
TPSA47.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.52
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-3-[(1-thiomorpholin-4-ylcyclopentyl)methyl]urea?
The IUPAC name of 1-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-3-[(1-thiomorpholin-4-ylcyclopentyl)methyl]urea (CID 78891481) is 1-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-3-[(1-thiomorpholin-4-ylcyclopentyl)methyl]urea.
What is the SMILES notation for 1-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-3-[(1-thiomorpholin-4-ylcyclopentyl)methyl]urea?
The canonical SMILES for 1-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-3-[(1-thiomorpholin-4-ylcyclopentyl)methyl]urea is CN(CCCNC(=O)NCC1(N2CCSCC2)CCCC1)CC(F)(F)F.
What is the InChIKey of 1-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-3-[(1-thiomorpholin-4-ylcyclopentyl)methyl]urea?
The InChIKey is UEBQNRKOAZPGEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31F3N4OS/c1-23(14-17(18,19)20)8-4-7-21-15(25)22-13-16(5-2-3-6-16)24-9-11-26-12-10-24/h2-14H2,1H3,(H2,21,22,25).
What are the key properties of 1-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-3-[(1-thiomorpholin-4-ylcyclopentyl)methyl]urea?
1-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-3-[(1-thiomorpholin-4-ylcyclopentyl)methyl]urea has a molecular weight of 396.52 g/mol, XLogP of 2.53, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-3-[(1-thiomorpholin-4-ylcyclopentyl)methyl]urea is sourced from PubChem (CID 78891481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).