O-[(3-fluoro-1-bicyclo[1.1.1]pentanyl)methyl] N-aminocarbamothioate

C7H11FN2OS — CID 170550540

IUPACO-[(3-fluoro-1-bicyclo[1.1.1]pentanyl)methyl] N-aminocarbamothioate
SMILESNNC(=S)OCC12CC(F)(C1)C2
InChIInChI=1S/C7H11FN2OS/c8-7-1-6(2-7,3-7)4-11-5(12)10-9/h1-4,9H2,(H,10,12)
InChIKeyCRMPADKKGNNQHT-UHFFFAOYSA-N
MW190.24 g/mol
LogP0.64
Rot. Bonds2

About O-[(3-fluoro-1-bicyclo[1.1.1]pentanyl)methyl] N-aminocarbamothioate

O-[(3-fluoro-1-bicyclo[1.1.1]pentanyl)methyl] N-aminocarbamothioate (PubChem CID 170550540) has the molecular formula C7H11FN2OS and a molecular weight of 190.24 g/mol. Its IUPAC name is O-[(3-fluoro-1-bicyclo[1.1.1]pentanyl)methyl] N-aminocarbamothioate.

Molecular Properties

Compound NameO-[(3-fluoro-1-bicyclo[1.1.1]pentanyl)methyl] N-aminocarbamothioate
PubChem CID170550540
Molecular FormulaC7H11FN2OS
Molecular Weight190.24 g/mol
Exact Mass190.06
IUPAC NameO-[(3-fluoro-1-bicyclo[1.1.1]pentanyl)methyl] N-aminocarbamothioate
SMILESNNC(=S)OCC12CC(F)(C1)C2
InChIInChI=1S/C7H11FN2OS/c8-7-1-6(2-7,3-7)4-11-5(12)10-9/h1-4,9H2,(H,10,12)
InChIKeyCRMPADKKGNNQHT-UHFFFAOYSA-N
XLogP0.64
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.24
LogP ≤ 50.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of O-[(3-fluoro-1-bicyclo[1.1.1]pentanyl)methyl] N-aminocarbamothioate?
The IUPAC name of O-[(3-fluoro-1-bicyclo[1.1.1]pentanyl)methyl] N-aminocarbamothioate (CID 170550540) is O-[(3-fluoro-1-bicyclo[1.1.1]pentanyl)methyl] N-aminocarbamothioate.
What is the SMILES notation for O-[(3-fluoro-1-bicyclo[1.1.1]pentanyl)methyl] N-aminocarbamothioate?
The canonical SMILES for O-[(3-fluoro-1-bicyclo[1.1.1]pentanyl)methyl] N-aminocarbamothioate is NNC(=S)OCC12CC(F)(C1)C2.
What is the InChIKey of O-[(3-fluoro-1-bicyclo[1.1.1]pentanyl)methyl] N-aminocarbamothioate?
The InChIKey is CRMPADKKGNNQHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11FN2OS/c8-7-1-6(2-7,3-7)4-11-5(12)10-9/h1-4,9H2,(H,10,12).
What are the key properties of O-[(3-fluoro-1-bicyclo[1.1.1]pentanyl)methyl] N-aminocarbamothioate?
O-[(3-fluoro-1-bicyclo[1.1.1]pentanyl)methyl] N-aminocarbamothioate has a molecular weight of 190.24 g/mol, XLogP of 0.64, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for O-[(3-fluoro-1-bicyclo[1.1.1]pentanyl)methyl] N-aminocarbamothioate is sourced from PubChem (CID 170550540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).