(2,2-difluorocyclobutyl)thiourea

C5H8F2N2S — CID 142576415

IUPAC(2,2-difluorocyclobutyl)thiourea
SMILESNC(=S)NC1CCC1(F)F
InChIInChI=1S/C5H8F2N2S/c6-5(7)2-1-3(5)9-4(8)10/h3H,1-2H2,(H3,8,9,10)
InChIKeyHHTFOCAYFCBCDT-UHFFFAOYSA-N
MW166.20 g/mol
LogP0.62
Rot. Bonds1

About (2,2-difluorocyclobutyl)thiourea

(2,2-difluorocyclobutyl)thiourea (PubChem CID 142576415) has the molecular formula C5H8F2N2S and a molecular weight of 166.20 g/mol. Its IUPAC name is (2,2-difluorocyclobutyl)thiourea.

Molecular Properties

Compound Name(2,2-difluorocyclobutyl)thiourea
PubChem CID142576415
Molecular FormulaC5H8F2N2S
Molecular Weight166.20 g/mol
Exact Mass166.04
IUPAC Name(2,2-difluorocyclobutyl)thiourea
SMILESNC(=S)NC1CCC1(F)F
InChIInChI=1S/C5H8F2N2S/c6-5(7)2-1-3(5)9-4(8)10/h3H,1-2H2,(H3,8,9,10)
InChIKeyHHTFOCAYFCBCDT-UHFFFAOYSA-N
XLogP0.62
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.20
LogP ≤ 50.62
H-Bond Donors ≤ 52
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 (2,2-difluorocyclobutyl)thiourea?
The IUPAC name of (2,2-difluorocyclobutyl)thiourea (CID 142576415) is (2,2-difluorocyclobutyl)thiourea.
What is the SMILES notation for (2,2-difluorocyclobutyl)thiourea?
The canonical SMILES for (2,2-difluorocyclobutyl)thiourea is NC(=S)NC1CCC1(F)F.
What is the InChIKey of (2,2-difluorocyclobutyl)thiourea?
The InChIKey is HHTFOCAYFCBCDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8F2N2S/c6-5(7)2-1-3(5)9-4(8)10/h3H,1-2H2,(H3,8,9,10).
What are the key properties of (2,2-difluorocyclobutyl)thiourea?
(2,2-difluorocyclobutyl)thiourea has a molecular weight of 166.20 g/mol, XLogP of 0.62, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-difluorocyclobutyl)thiourea is sourced from PubChem (CID 142576415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).