1,1-dimethyl-3-[2-[2-(trifluoromethylsulfanyl)ethylamino]ethyl]urea

C8H16F3N3OS — CID 116615726

IUPAC1,1-dimethyl-3-[2-[2-(trifluoromethylsulfanyl)ethylamino]ethyl]urea
SMILESCN(C)C(=O)NCCNCCSC(F)(F)F
InChIInChI=1S/C8H16F3N3OS/c1-14(2)7(15)13-4-3-12-5-6-16-8(9,10)11/h12H,3-6H2,1-2H3,(H,13,15)
InChIKeyGSQZLOAGBFNSKG-UHFFFAOYSA-N
MW259.30 g/mol
LogP1.10
Rot. Bonds6

About 1,1-dimethyl-3-[2-[2-(trifluoromethylsulfanyl)ethylamino]ethyl]urea

1,1-dimethyl-3-[2-[2-(trifluoromethylsulfanyl)ethylamino]ethyl]urea (PubChem CID 116615726) has the molecular formula C8H16F3N3OS and a molecular weight of 259.30 g/mol. Its IUPAC name is 1,1-dimethyl-3-[2-[2-(trifluoromethylsulfanyl)ethylamino]ethyl]urea.

Molecular Properties

Compound Name1,1-dimethyl-3-[2-[2-(trifluoromethylsulfanyl)ethylamino]ethyl]urea
PubChem CID116615726
Molecular FormulaC8H16F3N3OS
Molecular Weight259.30 g/mol
Exact Mass259.10
IUPAC Name1,1-dimethyl-3-[2-[2-(trifluoromethylsulfanyl)ethylamino]ethyl]urea
SMILESCN(C)C(=O)NCCNCCSC(F)(F)F
InChIInChI=1S/C8H16F3N3OS/c1-14(2)7(15)13-4-3-12-5-6-16-8(9,10)11/h12H,3-6H2,1-2H3,(H,13,15)
InChIKeyGSQZLOAGBFNSKG-UHFFFAOYSA-N
XLogP1.10
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.30
LogP ≤ 51.10
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-dimethyl-3-[2-[2-(trifluoromethylsulfanyl)ethylamino]ethyl]urea?
The IUPAC name of 1,1-dimethyl-3-[2-[2-(trifluoromethylsulfanyl)ethylamino]ethyl]urea (CID 116615726) is 1,1-dimethyl-3-[2-[2-(trifluoromethylsulfanyl)ethylamino]ethyl]urea.
What is the SMILES notation for 1,1-dimethyl-3-[2-[2-(trifluoromethylsulfanyl)ethylamino]ethyl]urea?
The canonical SMILES for 1,1-dimethyl-3-[2-[2-(trifluoromethylsulfanyl)ethylamino]ethyl]urea is CN(C)C(=O)NCCNCCSC(F)(F)F.
What is the InChIKey of 1,1-dimethyl-3-[2-[2-(trifluoromethylsulfanyl)ethylamino]ethyl]urea?
The InChIKey is GSQZLOAGBFNSKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16F3N3OS/c1-14(2)7(15)13-4-3-12-5-6-16-8(9,10)11/h12H,3-6H2,1-2H3,(H,13,15).
What are the key properties of 1,1-dimethyl-3-[2-[2-(trifluoromethylsulfanyl)ethylamino]ethyl]urea?
1,1-dimethyl-3-[2-[2-(trifluoromethylsulfanyl)ethylamino]ethyl]urea has a molecular weight of 259.30 g/mol, XLogP of 1.10, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dimethyl-3-[2-[2-(trifluoromethylsulfanyl)ethylamino]ethyl]urea is sourced from PubChem (CID 116615726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).