1-cyclohexyl-3-[2-(trifluoromethylsulfanyl)ethyl]urea

C10H17F3N2OS — CID 113224668

IUPAC1-cyclohexyl-3-[2-(trifluoromethylsulfanyl)ethyl]urea
SMILESO=C(NCCSC(F)(F)F)NC1CCCCC1
InChIInChI=1S/C10H17F3N2OS/c11-10(12,13)17-7-6-14-9(16)15-8-4-2-1-3-5-8/h8H,1-7H2,(H2,14,15,16)
InChIKeyBSDVBNUPWXIOIQ-UHFFFAOYSA-N
MW270.32 g/mol
LogP2.87
Rot. Bonds4

About 1-cyclohexyl-3-[2-(trifluoromethylsulfanyl)ethyl]urea

1-cyclohexyl-3-[2-(trifluoromethylsulfanyl)ethyl]urea (PubChem CID 113224668) has the molecular formula C10H17F3N2OS and a molecular weight of 270.32 g/mol. Its IUPAC name is 1-cyclohexyl-3-[2-(trifluoromethylsulfanyl)ethyl]urea.

Molecular Properties

Compound Name1-cyclohexyl-3-[2-(trifluoromethylsulfanyl)ethyl]urea
PubChem CID113224668
Molecular FormulaC10H17F3N2OS
Molecular Weight270.32 g/mol
Exact Mass270.10
IUPAC Name1-cyclohexyl-3-[2-(trifluoromethylsulfanyl)ethyl]urea
SMILESO=C(NCCSC(F)(F)F)NC1CCCCC1
InChIInChI=1S/C10H17F3N2OS/c11-10(12,13)17-7-6-14-9(16)15-8-4-2-1-3-5-8/h8H,1-7H2,(H2,14,15,16)
InChIKeyBSDVBNUPWXIOIQ-UHFFFAOYSA-N
XLogP2.87
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.32
LogP ≤ 52.87
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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Related Compounds

Urea, N-(1-methylethyl)-N'-[6-(methylthio)hexyl]-
CID 603726
2-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]piperidine-1-carboxamide
CID 91641744
(2R)-2-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]piperidine-1-carboxamide
CID 99813035
(2S)-2-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]piperidine-1-carboxamide
CID 99813036
N,N-dimethyl-4-[2-(trifluoromethylsulfanyl)ethylamino]piperidine-1-carboxamide
CID 103912745
1-(Thian-2-ylmethyl)-3-(2,2,2-trifluoroethyl)urea
CID 104438786
1-(6-Methylsulfanylhexyl)-3-(2,2,2-trifluoroethyl)urea
CID 104438796
1-Cyclohexyl-3-(4,4,4-trifluorobutan-2-yl)urea
CID 104859004
1-(5-Methylsulfanylpentyl)-3-(2,2,2-trifluoroethyl)urea
CID 104919895
1-(4-Methylsulfanylcyclohexyl)-3-(2,2,2-trifluoroethyl)urea
CID 105871790
1-Cyclohexyl-3-(2,2,3,3-tetrafluoropropyl)urea
CID 106291098
1-Cyclohexyl-3-(3,3,3-trifluoropropyl)urea
CID 112685104

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-3-[2-(trifluoromethylsulfanyl)ethyl]urea?
The IUPAC name of 1-cyclohexyl-3-[2-(trifluoromethylsulfanyl)ethyl]urea (CID 113224668) is 1-cyclohexyl-3-[2-(trifluoromethylsulfanyl)ethyl]urea.
What is the SMILES notation for 1-cyclohexyl-3-[2-(trifluoromethylsulfanyl)ethyl]urea?
The canonical SMILES for 1-cyclohexyl-3-[2-(trifluoromethylsulfanyl)ethyl]urea is O=C(NCCSC(F)(F)F)NC1CCCCC1.
What is the InChIKey of 1-cyclohexyl-3-[2-(trifluoromethylsulfanyl)ethyl]urea?
The InChIKey is BSDVBNUPWXIOIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17F3N2OS/c11-10(12,13)17-7-6-14-9(16)15-8-4-2-1-3-5-8/h8H,1-7H2,(H2,14,15,16).
What are the key properties of 1-cyclohexyl-3-[2-(trifluoromethylsulfanyl)ethyl]urea?
1-cyclohexyl-3-[2-(trifluoromethylsulfanyl)ethyl]urea has a molecular weight of 270.32 g/mol, XLogP of 2.87, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-3-[2-(trifluoromethylsulfanyl)ethyl]urea is sourced from PubChem (CID 113224668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).