[(1R,2S,4S)-5,5-difluoro-2-bicyclo[2.2.1]heptanyl]thiourea

C8H12F2N2S — CID 87265495

IUPAC[(1R,2S,4S)-5,5-difluoro-2-bicyclo[2.2.1]heptanyl]thiourea
SMILESNC(=S)N[C@H]1C[C@@H]2C[C@@H]1CC2(F)F
InChIInChI=1S/C8H12F2N2S/c9-8(10)3-4-1-5(8)2-6(4)12-7(11)13/h4-6H,1-3H2,(H3,11,12,13)/t4-,5+,6+/m1/s1
InChIKeyONYSTHNRYCBCAV-SRQIZXRXSA-N
MW206.26 g/mol
LogP1.25
Rot. Bonds1

About [(1R,2S,4S)-5,5-difluoro-2-bicyclo[2.2.1]heptanyl]thiourea

[(1R,2S,4S)-5,5-difluoro-2-bicyclo[2.2.1]heptanyl]thiourea (PubChem CID 87265495) has the molecular formula C8H12F2N2S and a molecular weight of 206.26 g/mol. Its IUPAC name is [(1R,2S,4S)-5,5-difluoro-2-bicyclo[2.2.1]heptanyl]thiourea.

Molecular Properties

Compound Name[(1R,2S,4S)-5,5-difluoro-2-bicyclo[2.2.1]heptanyl]thiourea
PubChem CID87265495
Molecular FormulaC8H12F2N2S
Molecular Weight206.26 g/mol
Exact Mass206.07
IUPAC Name[(1R,2S,4S)-5,5-difluoro-2-bicyclo[2.2.1]heptanyl]thiourea
SMILESNC(=S)N[C@H]1C[C@@H]2C[C@@H]1CC2(F)F
InChIInChI=1S/C8H12F2N2S/c9-8(10)3-4-1-5(8)2-6(4)12-7(11)13/h4-6H,1-3H2,(H3,11,12,13)/t4-,5+,6+/m1/s1
InChIKeyONYSTHNRYCBCAV-SRQIZXRXSA-N
XLogP1.25
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.26
LogP ≤ 51.25
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 [(1R,2S,4S)-5,5-difluoro-2-bicyclo[2.2.1]heptanyl]thiourea?
The IUPAC name of [(1R,2S,4S)-5,5-difluoro-2-bicyclo[2.2.1]heptanyl]thiourea (CID 87265495) is [(1R,2S,4S)-5,5-difluoro-2-bicyclo[2.2.1]heptanyl]thiourea.
What is the SMILES notation for [(1R,2S,4S)-5,5-difluoro-2-bicyclo[2.2.1]heptanyl]thiourea?
The canonical SMILES for [(1R,2S,4S)-5,5-difluoro-2-bicyclo[2.2.1]heptanyl]thiourea is NC(=S)N[C@H]1C[C@@H]2C[C@@H]1CC2(F)F.
What is the InChIKey of [(1R,2S,4S)-5,5-difluoro-2-bicyclo[2.2.1]heptanyl]thiourea?
The InChIKey is ONYSTHNRYCBCAV-SRQIZXRXSA-N. The full InChI is InChI=1S/C8H12F2N2S/c9-8(10)3-4-1-5(8)2-6(4)12-7(11)13/h4-6H,1-3H2,(H3,11,12,13)/t4-,5+,6+/m1/s1.
What are the key properties of [(1R,2S,4S)-5,5-difluoro-2-bicyclo[2.2.1]heptanyl]thiourea?
[(1R,2S,4S)-5,5-difluoro-2-bicyclo[2.2.1]heptanyl]thiourea has a molecular weight of 206.26 g/mol, XLogP of 1.25, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,4S)-5,5-difluoro-2-bicyclo[2.2.1]heptanyl]thiourea is sourced from PubChem (CID 87265495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).