2-phenoxyethyl N'-cyclopentylcarbamimidothioate

C14H20N2OS — CID 8775130

IUPAC2-phenoxyethyl N'-cyclopentylcarbamimidothioate
SMILESN/C(=N\C1CCCC1)SCCOc1ccccc1
InChIInChI=1S/C14H20N2OS/c15-14(16-12-6-4-5-7-12)18-11-10-17-13-8-2-1-3-9-13/h1-3,8-9,12H,4-7,10-11H2,(H2,15,16)
InChIKeyWAHFPYBCEGJIPY-UHFFFAOYSA-N
MW264.39 g/mol
LogP3.06
Rot. Bonds5

About 2-phenoxyethyl N'-cyclopentylcarbamimidothioate

2-phenoxyethyl N'-cyclopentylcarbamimidothioate (PubChem CID 8775130) has the molecular formula C14H20N2OS and a molecular weight of 264.39 g/mol. Its IUPAC name is 2-phenoxyethyl N'-cyclopentylcarbamimidothioate.

Molecular Properties

Compound Name2-phenoxyethyl N'-cyclopentylcarbamimidothioate
PubChem CID8775130
Molecular FormulaC14H20N2OS
Molecular Weight264.39 g/mol
Exact Mass264.13
IUPAC Name2-phenoxyethyl N'-cyclopentylcarbamimidothioate
SMILESN/C(=N\C1CCCC1)SCCOc1ccccc1
InChIInChI=1S/C14H20N2OS/c15-14(16-12-6-4-5-7-12)18-11-10-17-13-8-2-1-3-9-13/h1-3,8-9,12H,4-7,10-11H2,(H2,15,16)
InChIKeyWAHFPYBCEGJIPY-UHFFFAOYSA-N
XLogP3.06
TPSA47.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.39
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-phenoxyethyl N'-methylcarbamimidothioate
CID 8776313
methyl N'-(2-phenoxyethyl)carbamimidothioate
CID 163795646
1-cyclopropyl-2-(2-phenoxyethyl)guanidine
CID 62361569
2-phenoxyethyl N'-[4-[(2R)-butan-2-yl]phenyl]carbamimidothioate
CID 8776009
1-amino-3-cyclohexyl-2-(2-phenoxyethyl)guanidine
CID 116513778
2-phenoxyethyl 2-aminocyclohexane-1-carboxylate
CID 64818428
1-cyclopropyl-2-(2-phenoxyethyl)guanidine;hydrobromide
CID 126812379
bis(2-phenoxyethyl) cyclohexane-1,4-dicarboxylate
CID 71382770
3-methyl-N'-(3-phenoxypropyl)piperidine-1-carboximidamide
CID 111036940
2-(4-chlorophenoxy)ethyl N'-aminocarbamimidothioate
CID 77059870
7-(2-phenoxyethyl)bicyclo[4.1.0]heptan-7-ol
CID 79330747
2-(4-fluorophenoxy)ethyl N'-[(1S)-1-phenylethyl]carbamimidothioate
CID 8775688

Frequently Asked Questions

What is the IUPAC name of 2-phenoxyethyl N'-cyclopentylcarbamimidothioate?
The IUPAC name of 2-phenoxyethyl N'-cyclopentylcarbamimidothioate (CID 8775130) is 2-phenoxyethyl N'-cyclopentylcarbamimidothioate.
What is the SMILES notation for 2-phenoxyethyl N'-cyclopentylcarbamimidothioate?
The canonical SMILES for 2-phenoxyethyl N'-cyclopentylcarbamimidothioate is N/C(=N\C1CCCC1)SCCOc1ccccc1.
What is the InChIKey of 2-phenoxyethyl N'-cyclopentylcarbamimidothioate?
The InChIKey is WAHFPYBCEGJIPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2OS/c15-14(16-12-6-4-5-7-12)18-11-10-17-13-8-2-1-3-9-13/h1-3,8-9,12H,4-7,10-11H2,(H2,15,16).
What are the key properties of 2-phenoxyethyl N'-cyclopentylcarbamimidothioate?
2-phenoxyethyl N'-cyclopentylcarbamimidothioate has a molecular weight of 264.39 g/mol, XLogP of 3.06, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenoxyethyl N'-cyclopentylcarbamimidothioate is sourced from PubChem (CID 8775130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).