1-[2-(3-hydroxypropylsulfanyl)ethyl]-3-(2,2,2-trifluoroethyl)urea

C8H15F3N2O2S — CID 103649233

IUPAC1-[2-(3-hydroxypropylsulfanyl)ethyl]-3-(2,2,2-trifluoroethyl)urea
SMILESO=C(NCCSCCCO)NCC(F)(F)F
InChIInChI=1S/C8H15F3N2O2S/c9-8(10,11)6-13-7(15)12-2-5-16-4-1-3-14/h14H,1-6H2,(H2,12,13,15)
InChIKeyKHCBKPSWSSJKPR-UHFFFAOYSA-N
MW260.28 g/mol
LogP0.96
Rot. Bonds7

About 1-[2-(3-hydroxypropylsulfanyl)ethyl]-3-(2,2,2-trifluoroethyl)urea

1-[2-(3-hydroxypropylsulfanyl)ethyl]-3-(2,2,2-trifluoroethyl)urea (PubChem CID 103649233) has the molecular formula C8H15F3N2O2S and a molecular weight of 260.28 g/mol. Its IUPAC name is 1-[2-(3-hydroxypropylsulfanyl)ethyl]-3-(2,2,2-trifluoroethyl)urea.

Molecular Properties

Compound Name1-[2-(3-hydroxypropylsulfanyl)ethyl]-3-(2,2,2-trifluoroethyl)urea
PubChem CID103649233
Molecular FormulaC8H15F3N2O2S
Molecular Weight260.28 g/mol
Exact Mass260.08
IUPAC Name1-[2-(3-hydroxypropylsulfanyl)ethyl]-3-(2,2,2-trifluoroethyl)urea
SMILESO=C(NCCSCCCO)NCC(F)(F)F
InChIInChI=1S/C8H15F3N2O2S/c9-8(10,11)6-13-7(15)12-2-5-16-4-1-3-14/h14H,1-6H2,(H2,12,13,15)
InChIKeyKHCBKPSWSSJKPR-UHFFFAOYSA-N
XLogP0.96
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.28
LogP ≤ 50.96
H-Bond Donors ≤ 53
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-[2-(3-hydroxypropylsulfanyl)ethyl]-3-(2,2,2-trifluoroethyl)urea?
The IUPAC name of 1-[2-(3-hydroxypropylsulfanyl)ethyl]-3-(2,2,2-trifluoroethyl)urea (CID 103649233) is 1-[2-(3-hydroxypropylsulfanyl)ethyl]-3-(2,2,2-trifluoroethyl)urea.
What is the SMILES notation for 1-[2-(3-hydroxypropylsulfanyl)ethyl]-3-(2,2,2-trifluoroethyl)urea?
The canonical SMILES for 1-[2-(3-hydroxypropylsulfanyl)ethyl]-3-(2,2,2-trifluoroethyl)urea is O=C(NCCSCCCO)NCC(F)(F)F.
What is the InChIKey of 1-[2-(3-hydroxypropylsulfanyl)ethyl]-3-(2,2,2-trifluoroethyl)urea?
The InChIKey is KHCBKPSWSSJKPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15F3N2O2S/c9-8(10,11)6-13-7(15)12-2-5-16-4-1-3-14/h14H,1-6H2,(H2,12,13,15).
What are the key properties of 1-[2-(3-hydroxypropylsulfanyl)ethyl]-3-(2,2,2-trifluoroethyl)urea?
1-[2-(3-hydroxypropylsulfanyl)ethyl]-3-(2,2,2-trifluoroethyl)urea has a molecular weight of 260.28 g/mol, XLogP of 0.96, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-hydroxypropylsulfanyl)ethyl]-3-(2,2,2-trifluoroethyl)urea is sourced from PubChem (CID 103649233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).