3-cyclohexyl-1-[2-(4-fluorophenoxy)ethyl]-1-methylthiourea

C16H23FN2OS — CID 9241354

IUPAC3-cyclohexyl-1-[2-(4-fluorophenoxy)ethyl]-1-methylthiourea
SMILESCN(CCOc1ccc(F)cc1)C(=S)NC1CCCCC1
InChIInChI=1S/C16H23FN2OS/c1-19(16(21)18-14-5-3-2-4-6-14)11-12-20-15-9-7-13(17)8-10-15/h7-10,14H,2-6,11-12H2,1H3,(H,18,21)
InChIKeyKBCCGOLUSGQUNM-UHFFFAOYSA-N
MW310.44 g/mol
LogP3.34
Rot. Bonds5

About 3-cyclohexyl-1-[2-(4-fluorophenoxy)ethyl]-1-methylthiourea

3-cyclohexyl-1-[2-(4-fluorophenoxy)ethyl]-1-methylthiourea (PubChem CID 9241354) has the molecular formula C16H23FN2OS and a molecular weight of 310.44 g/mol. Its IUPAC name is 3-cyclohexyl-1-[2-(4-fluorophenoxy)ethyl]-1-methylthiourea.

Molecular Properties

Compound Name3-cyclohexyl-1-[2-(4-fluorophenoxy)ethyl]-1-methylthiourea
PubChem CID9241354
Molecular FormulaC16H23FN2OS
Molecular Weight310.44 g/mol
Exact Mass310.15
IUPAC Name3-cyclohexyl-1-[2-(4-fluorophenoxy)ethyl]-1-methylthiourea
SMILESCN(CCOc1ccc(F)cc1)C(=S)NC1CCCCC1
InChIInChI=1S/C16H23FN2OS/c1-19(16(21)18-14-5-3-2-4-6-14)11-12-20-15-9-7-13(17)8-10-15/h7-10,14H,2-6,11-12H2,1H3,(H,18,21)
InChIKeyKBCCGOLUSGQUNM-UHFFFAOYSA-N
XLogP3.34
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.44
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-cyclopentyl-1-(2-methoxyethyl)-1-methylthiourea
CID 116507622
1-[2-(4-fluorophenoxy)ethyl]-3-(2-fluorophenyl)-1-methylthiourea
CID 9241386
1-(cyclohexanecarbonyl)-N-[2-(4-fluorophenoxy)ethyl]-N-methylpyrrolidine-2-carboxamide
CID 55731272
N-[2-(4-fluorophenoxy)ethyl]cyclohexanamine
CID 46835310
(3S)-3-N-[2-(4-fluorophenoxy)ethyl]-3-N-methylpiperidine-1,3-dicarboxamide
CID 31793508
N-cyclohexyl-2-[methyl-[2-(4-methylphenoxy)ethyl]amino]acetamide
CID 26429189
N-[2-(4-fluorophenoxy)ethyl]-N-methylpyrrolidine-2-carboxamide
CID 60711684
1-cyclohexyl-2-[3-(4-fluorophenoxy)propyl]guanidine
CID 111088217
4-[[3-(4-fluorophenoxy)propyl-methylcarbamoyl]amino]cyclohexane-1-carboxylic acid
CID 122024983
N-[2-(4-fluorophenoxy)ethyl]-N-methylpyrrolidine-2-carboxamide;hydrochloride
CID 119274354
N-[3-(4-fluorophenoxy)propyl]cyclohexanamine
CID 60683502
1-[2-(4-fluorophenoxy)ethyl]-1-methyl-3-[2-(2-methylcyclohexyl)oxyethyl]urea
CID 55808705

Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-1-[2-(4-fluorophenoxy)ethyl]-1-methylthiourea?
The IUPAC name of 3-cyclohexyl-1-[2-(4-fluorophenoxy)ethyl]-1-methylthiourea (CID 9241354) is 3-cyclohexyl-1-[2-(4-fluorophenoxy)ethyl]-1-methylthiourea.
What is the SMILES notation for 3-cyclohexyl-1-[2-(4-fluorophenoxy)ethyl]-1-methylthiourea?
The canonical SMILES for 3-cyclohexyl-1-[2-(4-fluorophenoxy)ethyl]-1-methylthiourea is CN(CCOc1ccc(F)cc1)C(=S)NC1CCCCC1.
What is the InChIKey of 3-cyclohexyl-1-[2-(4-fluorophenoxy)ethyl]-1-methylthiourea?
The InChIKey is KBCCGOLUSGQUNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23FN2OS/c1-19(16(21)18-14-5-3-2-4-6-14)11-12-20-15-9-7-13(17)8-10-15/h7-10,14H,2-6,11-12H2,1H3,(H,18,21).
What are the key properties of 3-cyclohexyl-1-[2-(4-fluorophenoxy)ethyl]-1-methylthiourea?
3-cyclohexyl-1-[2-(4-fluorophenoxy)ethyl]-1-methylthiourea has a molecular weight of 310.44 g/mol, XLogP of 3.34, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-1-[2-(4-fluorophenoxy)ethyl]-1-methylthiourea is sourced from PubChem (CID 9241354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).