1-cyclohexyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]thiourea

C11H19F3N2OS — CID 115578263

IUPAC1-cyclohexyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]thiourea
SMILESFC(F)(F)COCCNC(=S)NC1CCCCC1
InChIInChI=1S/C11H19F3N2OS/c12-11(13,14)8-17-7-6-15-10(18)16-9-4-2-1-3-5-9/h9H,1-8H2,(H2,15,16,18)
InChIKeyMAGUJHVDJFNSKA-UHFFFAOYSA-N
MW284.35 g/mol
LogP2.36
Rot. Bonds5

About 1-cyclohexyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]thiourea

1-cyclohexyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]thiourea (PubChem CID 115578263) has the molecular formula C11H19F3N2OS and a molecular weight of 284.35 g/mol. Its IUPAC name is 1-cyclohexyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]thiourea.

Molecular Properties

Compound Name1-cyclohexyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]thiourea
PubChem CID115578263
Molecular FormulaC11H19F3N2OS
Molecular Weight284.35 g/mol
Exact Mass284.12
IUPAC Name1-cyclohexyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]thiourea
SMILESFC(F)(F)COCCNC(=S)NC1CCCCC1
InChIInChI=1S/C11H19F3N2OS/c12-11(13,14)8-17-7-6-15-10(18)16-9-4-2-1-3-5-9/h9H,1-8H2,(H2,15,16,18)
InChIKeyMAGUJHVDJFNSKA-UHFFFAOYSA-N
XLogP2.36
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.35
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]thiourea?
The IUPAC name of 1-cyclohexyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]thiourea (CID 115578263) is 1-cyclohexyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]thiourea.
What is the SMILES notation for 1-cyclohexyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]thiourea?
The canonical SMILES for 1-cyclohexyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]thiourea is FC(F)(F)COCCNC(=S)NC1CCCCC1.
What is the InChIKey of 1-cyclohexyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]thiourea?
The InChIKey is MAGUJHVDJFNSKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19F3N2OS/c12-11(13,14)8-17-7-6-15-10(18)16-9-4-2-1-3-5-9/h9H,1-8H2,(H2,15,16,18).
What are the key properties of 1-cyclohexyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]thiourea?
1-cyclohexyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]thiourea has a molecular weight of 284.35 g/mol, XLogP of 2.36, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]thiourea is sourced from PubChem (CID 115578263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).