[(1S)-2,2-difluorocyclobutyl]thiourea

C5H8F2N2S — CID 155092638

IUPAC[(1S)-2,2-difluorocyclobutyl]thiourea
SMILESNC(=S)N[C@H]1CCC1(F)F
InChIInChI=1S/C5H8F2N2S/c6-5(7)2-1-3(5)9-4(8)10/h3H,1-2H2,(H3,8,9,10)/t3-/m0/s1
InChIKeyHHTFOCAYFCBCDT-VKHMYHEASA-N
MW166.20 g/mol
LogP0.62
Rot. Bonds1

About [(1S)-2,2-difluorocyclobutyl]thiourea

[(1S)-2,2-difluorocyclobutyl]thiourea (PubChem CID 155092638) has the molecular formula C5H8F2N2S and a molecular weight of 166.20 g/mol. Its IUPAC name is [(1S)-2,2-difluorocyclobutyl]thiourea.

Molecular Properties

Compound Name[(1S)-2,2-difluorocyclobutyl]thiourea
PubChem CID155092638
Molecular FormulaC5H8F2N2S
Molecular Weight166.20 g/mol
Exact Mass166.04
IUPAC Name[(1S)-2,2-difluorocyclobutyl]thiourea
SMILESNC(=S)N[C@H]1CCC1(F)F
InChIInChI=1S/C5H8F2N2S/c6-5(7)2-1-3(5)9-4(8)10/h3H,1-2H2,(H3,8,9,10)/t3-/m0/s1
InChIKeyHHTFOCAYFCBCDT-VKHMYHEASA-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 [(1S)-2,2-difluorocyclobutyl]thiourea?
The IUPAC name of [(1S)-2,2-difluorocyclobutyl]thiourea (CID 155092638) is [(1S)-2,2-difluorocyclobutyl]thiourea.
What is the SMILES notation for [(1S)-2,2-difluorocyclobutyl]thiourea?
The canonical SMILES for [(1S)-2,2-difluorocyclobutyl]thiourea is NC(=S)N[C@H]1CCC1(F)F.
What is the InChIKey of [(1S)-2,2-difluorocyclobutyl]thiourea?
The InChIKey is HHTFOCAYFCBCDT-VKHMYHEASA-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)/t3-/m0/s1.
What are the key properties of [(1S)-2,2-difluorocyclobutyl]thiourea?
[(1S)-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 [(1S)-2,2-difluorocyclobutyl]thiourea is sourced from PubChem (CID 155092638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).