1-cyclopentyl-3-[2-(trifluoromethylsulfanyl)ethyl]thiourea

C9H15F3N2S2 — CID 106427137

IUPAC1-cyclopentyl-3-[2-(trifluoromethylsulfanyl)ethyl]thiourea
SMILESFC(F)(F)SCCNC(=S)NC1CCCC1
InChIInChI=1S/C9H15F3N2S2/c10-9(11,12)16-6-5-13-8(15)14-7-3-1-2-4-7/h7H,1-6H2,(H2,13,14,15)
InChIKeyZCXYVYJCTJGYKQ-UHFFFAOYSA-N
MW272.36 g/mol
LogP2.65
Rot. Bonds4

About 1-cyclopentyl-3-[2-(trifluoromethylsulfanyl)ethyl]thiourea

1-cyclopentyl-3-[2-(trifluoromethylsulfanyl)ethyl]thiourea (PubChem CID 106427137) has the molecular formula C9H15F3N2S2 and a molecular weight of 272.36 g/mol. Its IUPAC name is 1-cyclopentyl-3-[2-(trifluoromethylsulfanyl)ethyl]thiourea.

Molecular Properties

Compound Name1-cyclopentyl-3-[2-(trifluoromethylsulfanyl)ethyl]thiourea
PubChem CID106427137
Molecular FormulaC9H15F3N2S2
Molecular Weight272.36 g/mol
Exact Mass272.06
IUPAC Name1-cyclopentyl-3-[2-(trifluoromethylsulfanyl)ethyl]thiourea
SMILESFC(F)(F)SCCNC(=S)NC1CCCC1
InChIInChI=1S/C9H15F3N2S2/c10-9(11,12)16-6-5-13-8(15)14-7-3-1-2-4-7/h7H,1-6H2,(H2,13,14,15)
InChIKeyZCXYVYJCTJGYKQ-UHFFFAOYSA-N
XLogP2.65
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.36
LogP ≤ 52.65
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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Related Compounds

1-cyclopentyl-3-(2-methylsulfanylethyl)thiourea
CID 115760787
1-cyclopentyl-2-methyl-3-[2-(trifluoromethylsulfanyl)ethyl]guanidine
CID 119116672
1-cyclopentyl-2-methyl-3-[2-(trifluoromethylsulfanyl)ethyl]guanidine;hydroiodide
CID 119116671
1-cycloheptyl-3-[4-(cyclohexylcarbamothioylamino)butyl]thiourea
CID 131972404
N-cyclopentyl-2-[2-(trifluoromethylsulfanyl)ethylamino]acetamide
CID 114187749
1-cyclohexyl-3-[5-(cyclohexylcarbamothioylamino)pentyl]thiourea
CID 131972523
1-cyclopentyl-3-(2,2-difluoropropyl)thiourea
CID 164654773
1-cyclooctyl-3-propylthiourea
CID 19650537
2-(trifluoromethylsulfanyl)ethylthiourea
CID 106427135
1-cyclopentyl-3-(2,2-difluoroethyl)thiourea
CID 116509660
1-cyclopentyl-3-heptylthiourea
CID 19650876
1-cyclopentyl-3-(2-methylsulfinylethyl)thiourea
CID 116510153

Frequently Asked Questions

What is the IUPAC name of 1-cyclopentyl-3-[2-(trifluoromethylsulfanyl)ethyl]thiourea?
The IUPAC name of 1-cyclopentyl-3-[2-(trifluoromethylsulfanyl)ethyl]thiourea (CID 106427137) is 1-cyclopentyl-3-[2-(trifluoromethylsulfanyl)ethyl]thiourea.
What is the SMILES notation for 1-cyclopentyl-3-[2-(trifluoromethylsulfanyl)ethyl]thiourea?
The canonical SMILES for 1-cyclopentyl-3-[2-(trifluoromethylsulfanyl)ethyl]thiourea is FC(F)(F)SCCNC(=S)NC1CCCC1.
What is the InChIKey of 1-cyclopentyl-3-[2-(trifluoromethylsulfanyl)ethyl]thiourea?
The InChIKey is ZCXYVYJCTJGYKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F3N2S2/c10-9(11,12)16-6-5-13-8(15)14-7-3-1-2-4-7/h7H,1-6H2,(H2,13,14,15).
What are the key properties of 1-cyclopentyl-3-[2-(trifluoromethylsulfanyl)ethyl]thiourea?
1-cyclopentyl-3-[2-(trifluoromethylsulfanyl)ethyl]thiourea has a molecular weight of 272.36 g/mol, XLogP of 2.65, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopentyl-3-[2-(trifluoromethylsulfanyl)ethyl]thiourea is sourced from PubChem (CID 106427137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).