O-[(4-fluoro-1-bicyclo[2.2.2]octanyl)methyl] N-aminocarbamothioate

C10H17FN2OS — CID 170550779

IUPACO-[(4-fluoro-1-bicyclo[2.2.2]octanyl)methyl] N-aminocarbamothioate
SMILESNNC(=S)OCC12CCC(F)(CC1)CC2
InChIInChI=1S/C10H17FN2OS/c11-10-4-1-9(2-5-10,3-6-10)7-14-8(15)13-12/h1-7,12H2,(H,13,15)
InChIKeyQSHQSFVLGVQOTJ-UHFFFAOYSA-N
MW232.32 g/mol
LogP1.81
Rot. Bonds2

About O-[(4-fluoro-1-bicyclo[2.2.2]octanyl)methyl] N-aminocarbamothioate

O-[(4-fluoro-1-bicyclo[2.2.2]octanyl)methyl] N-aminocarbamothioate (PubChem CID 170550779) has the molecular formula C10H17FN2OS and a molecular weight of 232.32 g/mol. Its IUPAC name is O-[(4-fluoro-1-bicyclo[2.2.2]octanyl)methyl] N-aminocarbamothioate.

Molecular Properties

Compound NameO-[(4-fluoro-1-bicyclo[2.2.2]octanyl)methyl] N-aminocarbamothioate
PubChem CID170550779
Molecular FormulaC10H17FN2OS
Molecular Weight232.32 g/mol
Exact Mass232.10
IUPAC NameO-[(4-fluoro-1-bicyclo[2.2.2]octanyl)methyl] N-aminocarbamothioate
SMILESNNC(=S)OCC12CCC(F)(CC1)CC2
InChIInChI=1S/C10H17FN2OS/c11-10-4-1-9(2-5-10,3-6-10)7-14-8(15)13-12/h1-7,12H2,(H,13,15)
InChIKeyQSHQSFVLGVQOTJ-UHFFFAOYSA-N
XLogP1.81
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.32
LogP ≤ 51.81
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'}

Analyze O-[(4-fluoro-1-bicyclo[2.2.2]octanyl)methyl] N-aminocarbamothioate with MolForge

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Related Compounds

O-[(3-fluoro-1-bicyclo[1.1.1]pentanyl)methyl] N-aminocarbamothioate
CID 170550540
(4-fluoro-1-bicyclo[2.2.2]octanyl)methanol
CID 86114329
O-[(3-fluoro-1-bicyclo[1.1.1]pentanyl)methyl] methylsulfanylmethanethioate
CID 170550841
4-(aminomethyl)bicyclo[2.2.2]octan-1-ol;tert-butyl N-[(4-fluoro-1-bicyclo[2.2.2]octanyl)methyl]carbamate;tert-butyl N-[(4-hydroxy-1-bicyclo[2.2.2]octanyl)methyl]carbamate
CID 157292217
1-fluoro-4-propylbicyclo[2.2.2]octane
CID 70295517
2-amino-N-(4-fluoro-1-bicyclo[2.2.2]octanyl)acetamide;2,2-difluorobutane
CID 176716844
O-benzyl N-aminocarbamothioate
CID 54554304
3-(3,3,4,4-tetrafluoropyrrolidin-1-yl)propanethioamide
CID 130663045
2-[1-(2,2-difluoroethoxymethyl)cyclopropyl]ethanethioamide
CID 82004372
2-[1-[[bis(2-methoxyethyl)amino]methyl]cyclopropyl]ethanethioamide
CID 65496597
O-(2,2-dibromoethyl) N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]carbamothioate
CID 94854100
1-(methoxymethyl)cyclobutane-1-carbohydrazide
CID 120999878

Frequently Asked Questions

What is the IUPAC name of O-[(4-fluoro-1-bicyclo[2.2.2]octanyl)methyl] N-aminocarbamothioate?
The IUPAC name of O-[(4-fluoro-1-bicyclo[2.2.2]octanyl)methyl] N-aminocarbamothioate (CID 170550779) is O-[(4-fluoro-1-bicyclo[2.2.2]octanyl)methyl] N-aminocarbamothioate.
What is the SMILES notation for O-[(4-fluoro-1-bicyclo[2.2.2]octanyl)methyl] N-aminocarbamothioate?
The canonical SMILES for O-[(4-fluoro-1-bicyclo[2.2.2]octanyl)methyl] N-aminocarbamothioate is NNC(=S)OCC12CCC(F)(CC1)CC2.
What is the InChIKey of O-[(4-fluoro-1-bicyclo[2.2.2]octanyl)methyl] N-aminocarbamothioate?
The InChIKey is QSHQSFVLGVQOTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17FN2OS/c11-10-4-1-9(2-5-10,3-6-10)7-14-8(15)13-12/h1-7,12H2,(H,13,15).
What are the key properties of O-[(4-fluoro-1-bicyclo[2.2.2]octanyl)methyl] N-aminocarbamothioate?
O-[(4-fluoro-1-bicyclo[2.2.2]octanyl)methyl] N-aminocarbamothioate has a molecular weight of 232.32 g/mol, XLogP of 1.81, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for O-[(4-fluoro-1-bicyclo[2.2.2]octanyl)methyl] N-aminocarbamothioate is sourced from PubChem (CID 170550779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).