1-[1-(2,5-dimethylthiophen-3-yl)ethyl]-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]urea

C15H24F3N3OS — CID 87006513

IUPAC1-[1-(2,5-dimethylthiophen-3-yl)ethyl]-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]urea
SMILESCc1cc(C(C)NC(=O)NCCCN(C)CC(F)(F)F)c(C)s1
InChIInChI=1S/C15H24F3N3OS/c1-10-8-13(12(3)23-10)11(2)20-14(22)19-6-5-7-21(4)9-15(16,17)18/h8,11H,5-7,9H2,1-4H3,(H2,19,20,22)
InChIKeyIRZXIDQLRCNJTM-UHFFFAOYSA-N
MW351.44 g/mol
LogP3.61
Rot. Bonds7

About 1-[1-(2,5-dimethylthiophen-3-yl)ethyl]-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]urea

1-[1-(2,5-dimethylthiophen-3-yl)ethyl]-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]urea (PubChem CID 87006513) has the molecular formula C15H24F3N3OS and a molecular weight of 351.44 g/mol. Its IUPAC name is 1-[1-(2,5-dimethylthiophen-3-yl)ethyl]-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]urea.

Molecular Properties

Compound Name1-[1-(2,5-dimethylthiophen-3-yl)ethyl]-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]urea
PubChem CID87006513
Molecular FormulaC15H24F3N3OS
Molecular Weight351.44 g/mol
Exact Mass351.16
IUPAC Name1-[1-(2,5-dimethylthiophen-3-yl)ethyl]-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]urea
SMILESCc1cc(C(C)NC(=O)NCCCN(C)CC(F)(F)F)c(C)s1
InChIInChI=1S/C15H24F3N3OS/c1-10-8-13(12(3)23-10)11(2)20-14(22)19-6-5-7-21(4)9-15(16,17)18/h8,11H,5-7,9H2,1-4H3,(H2,19,20,22)
InChIKeyIRZXIDQLRCNJTM-UHFFFAOYSA-N
XLogP3.61
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.44
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[1-(2,5-dimethylthiophen-3-yl)ethyl]-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]urea?
The IUPAC name of 1-[1-(2,5-dimethylthiophen-3-yl)ethyl]-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]urea (CID 87006513) is 1-[1-(2,5-dimethylthiophen-3-yl)ethyl]-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]urea.
What is the SMILES notation for 1-[1-(2,5-dimethylthiophen-3-yl)ethyl]-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]urea?
The canonical SMILES for 1-[1-(2,5-dimethylthiophen-3-yl)ethyl]-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]urea is Cc1cc(C(C)NC(=O)NCCCN(C)CC(F)(F)F)c(C)s1.
What is the InChIKey of 1-[1-(2,5-dimethylthiophen-3-yl)ethyl]-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]urea?
The InChIKey is IRZXIDQLRCNJTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24F3N3OS/c1-10-8-13(12(3)23-10)11(2)20-14(22)19-6-5-7-21(4)9-15(16,17)18/h8,11H,5-7,9H2,1-4H3,(H2,19,20,22).
What are the key properties of 1-[1-(2,5-dimethylthiophen-3-yl)ethyl]-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]urea?
1-[1-(2,5-dimethylthiophen-3-yl)ethyl]-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]urea has a molecular weight of 351.44 g/mol, XLogP of 3.61, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,5-dimethylthiophen-3-yl)ethyl]-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]urea is sourced from PubChem (CID 87006513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).