1-cyclopentyl-3-(2,2-difluoropropyl)thiourea

C9H16F2N2S — CID 164654773

IUPAC1-cyclopentyl-3-(2,2-difluoropropyl)thiourea
SMILESCC(F)(F)CNC(=S)NC1CCCC1
InChIInChI=1S/C9H16F2N2S/c1-9(10,11)6-12-8(14)13-7-4-2-3-5-7/h7H,2-6H2,1H3,(H2,12,13,14)
InChIKeyKDONSPHXPCNPQV-UHFFFAOYSA-N
MW222.30 g/mol
LogP2.05
Rot. Bonds3

About 1-cyclopentyl-3-(2,2-difluoropropyl)thiourea

1-cyclopentyl-3-(2,2-difluoropropyl)thiourea (PubChem CID 164654773) has the molecular formula C9H16F2N2S and a molecular weight of 222.30 g/mol. Its IUPAC name is 1-cyclopentyl-3-(2,2-difluoropropyl)thiourea.

Molecular Properties

Compound Name1-cyclopentyl-3-(2,2-difluoropropyl)thiourea
PubChem CID164654773
Molecular FormulaC9H16F2N2S
Molecular Weight222.30 g/mol
Exact Mass222.10
IUPAC Name1-cyclopentyl-3-(2,2-difluoropropyl)thiourea
SMILESCC(F)(F)CNC(=S)NC1CCCC1
InChIInChI=1S/C9H16F2N2S/c1-9(10,11)6-12-8(14)13-7-4-2-3-5-7/h7H,2-6H2,1H3,(H2,12,13,14)
InChIKeyKDONSPHXPCNPQV-UHFFFAOYSA-N
XLogP2.05
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.30
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-cyclohexyl-3-(2-methylbutan-2-yl)thiourea
CID 19652807
1-cyclopropyl-3-(2,2,3,3-tetrafluoropropyl)thiourea
CID 103520303
1-cyclopentyl-3-[2-(trifluoromethylsulfanyl)ethyl]thiourea
CID 106427137
1-cyclopentyl-3-(2,2-difluoroethyl)thiourea
CID 116509660
1-cyclooctyl-3-propylthiourea
CID 19650537
1-cyclohexyl-3-(2-methylpentan-2-yl)thiourea
CID 116510121
1-cycloheptyl-3-[4-(cyclohexylcarbamothioylamino)butyl]thiourea
CID 131972404
1-cyclopentyl-3-[2-(dimethylamino)propyl]thiourea
CID 116508117
1-cyclopropyl-3-[3-(dimethylamino)-2,2-dimethylpropyl]thiourea
CID 86811847
1-cyclohexyl-3-[5-(cyclohexylcarbamothioylamino)pentyl]thiourea
CID 131972523
1-cyclopentyl-3-[(1-methylcyclopentyl)methyl]thiourea
CID 116508698
1-cyclopentyl-3-(2,3-dimethylbutyl)thiourea
CID 116508951

Frequently Asked Questions

What is the IUPAC name of 1-cyclopentyl-3-(2,2-difluoropropyl)thiourea?
The IUPAC name of 1-cyclopentyl-3-(2,2-difluoropropyl)thiourea (CID 164654773) is 1-cyclopentyl-3-(2,2-difluoropropyl)thiourea.
What is the SMILES notation for 1-cyclopentyl-3-(2,2-difluoropropyl)thiourea?
The canonical SMILES for 1-cyclopentyl-3-(2,2-difluoropropyl)thiourea is CC(F)(F)CNC(=S)NC1CCCC1.
What is the InChIKey of 1-cyclopentyl-3-(2,2-difluoropropyl)thiourea?
The InChIKey is KDONSPHXPCNPQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F2N2S/c1-9(10,11)6-12-8(14)13-7-4-2-3-5-7/h7H,2-6H2,1H3,(H2,12,13,14).
What are the key properties of 1-cyclopentyl-3-(2,2-difluoropropyl)thiourea?
1-cyclopentyl-3-(2,2-difluoropropyl)thiourea has a molecular weight of 222.30 g/mol, XLogP of 2.05, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopentyl-3-(2,2-difluoropropyl)thiourea is sourced from PubChem (CID 164654773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).