3-cyclopentyl-1-(2,2-difluoroethyl)-1-methylthiourea

C9H16F2N2S — CID 116510300

IUPAC3-cyclopentyl-1-(2,2-difluoroethyl)-1-methylthiourea
SMILESCN(CC(F)F)C(=S)NC1CCCC1
InChIInChI=1S/C9H16F2N2S/c1-13(6-8(10)11)9(14)12-7-4-2-3-5-7/h7-8H,2-6H2,1H3,(H,12,14)
InChIKeyHMFUHEDVOXHZKX-UHFFFAOYSA-N
MW222.30 g/mol
LogP2.00
Rot. Bonds3

About 3-cyclopentyl-1-(2,2-difluoroethyl)-1-methylthiourea

3-cyclopentyl-1-(2,2-difluoroethyl)-1-methylthiourea (PubChem CID 116510300) has the molecular formula C9H16F2N2S and a molecular weight of 222.30 g/mol. Its IUPAC name is 3-cyclopentyl-1-(2,2-difluoroethyl)-1-methylthiourea.

Molecular Properties

Compound Name3-cyclopentyl-1-(2,2-difluoroethyl)-1-methylthiourea
PubChem CID116510300
Molecular FormulaC9H16F2N2S
Molecular Weight222.30 g/mol
Exact Mass222.10
IUPAC Name3-cyclopentyl-1-(2,2-difluoroethyl)-1-methylthiourea
SMILESCN(CC(F)F)C(=S)NC1CCCC1
InChIInChI=1S/C9H16F2N2S/c1-13(6-8(10)11)9(14)12-7-4-2-3-5-7/h7-8H,2-6H2,1H3,(H,12,14)
InChIKeyHMFUHEDVOXHZKX-UHFFFAOYSA-N
XLogP2.00
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.30
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-cyclopentyl-1-(2,2-difluoroethyl)-1-methylthiourea?
The IUPAC name of 3-cyclopentyl-1-(2,2-difluoroethyl)-1-methylthiourea (CID 116510300) is 3-cyclopentyl-1-(2,2-difluoroethyl)-1-methylthiourea.
What is the SMILES notation for 3-cyclopentyl-1-(2,2-difluoroethyl)-1-methylthiourea?
The canonical SMILES for 3-cyclopentyl-1-(2,2-difluoroethyl)-1-methylthiourea is CN(CC(F)F)C(=S)NC1CCCC1.
What is the InChIKey of 3-cyclopentyl-1-(2,2-difluoroethyl)-1-methylthiourea?
The InChIKey is HMFUHEDVOXHZKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F2N2S/c1-13(6-8(10)11)9(14)12-7-4-2-3-5-7/h7-8H,2-6H2,1H3,(H,12,14).
What are the key properties of 3-cyclopentyl-1-(2,2-difluoroethyl)-1-methylthiourea?
3-cyclopentyl-1-(2,2-difluoroethyl)-1-methylthiourea has a molecular weight of 222.30 g/mol, XLogP of 2.00, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopentyl-1-(2,2-difluoroethyl)-1-methylthiourea is sourced from PubChem (CID 116510300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).