2-(2,2,2-trifluoroethylsulfanyl)ethylurea

C5H9F3N2OS — CID 138991840

IUPAC2-(2,2,2-trifluoroethylsulfanyl)ethylurea
SMILESNC(=O)NCCSCC(F)(F)F
InChIInChI=1S/C5H9F3N2OS/c6-5(7,8)3-12-2-1-10-4(9)11/h1-3H2,(H3,9,10,11)
InChIKeyKHFXNYJHKHIEFG-UHFFFAOYSA-N
MW202.20 g/mol
LogP0.95
Rot. Bonds4

About 2-(2,2,2-trifluoroethylsulfanyl)ethylurea

2-(2,2,2-trifluoroethylsulfanyl)ethylurea (PubChem CID 138991840) has the molecular formula C5H9F3N2OS and a molecular weight of 202.20 g/mol. Its IUPAC name is 2-(2,2,2-trifluoroethylsulfanyl)ethylurea.

Molecular Properties

Compound Name2-(2,2,2-trifluoroethylsulfanyl)ethylurea
PubChem CID138991840
Molecular FormulaC5H9F3N2OS
Molecular Weight202.20 g/mol
Exact Mass202.04
IUPAC Name2-(2,2,2-trifluoroethylsulfanyl)ethylurea
SMILESNC(=O)NCCSCC(F)(F)F
InChIInChI=1S/C5H9F3N2OS/c6-5(7,8)3-12-2-1-10-4(9)11/h1-3H2,(H3,9,10,11)
InChIKeyKHFXNYJHKHIEFG-UHFFFAOYSA-N
XLogP0.95
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.20
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 2-(2,2,2-trifluoroethylsulfanyl)ethylurea?
The IUPAC name of 2-(2,2,2-trifluoroethylsulfanyl)ethylurea (CID 138991840) is 2-(2,2,2-trifluoroethylsulfanyl)ethylurea.
What is the SMILES notation for 2-(2,2,2-trifluoroethylsulfanyl)ethylurea?
The canonical SMILES for 2-(2,2,2-trifluoroethylsulfanyl)ethylurea is NC(=O)NCCSCC(F)(F)F.
What is the InChIKey of 2-(2,2,2-trifluoroethylsulfanyl)ethylurea?
The InChIKey is KHFXNYJHKHIEFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9F3N2OS/c6-5(7,8)3-12-2-1-10-4(9)11/h1-3H2,(H3,9,10,11).
What are the key properties of 2-(2,2,2-trifluoroethylsulfanyl)ethylurea?
2-(2,2,2-trifluoroethylsulfanyl)ethylurea has a molecular weight of 202.20 g/mol, XLogP of 0.95, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2,2-trifluoroethylsulfanyl)ethylurea is sourced from PubChem (CID 138991840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).