N,1,8,8-tetramethyl-3-azabicyclo[3.2.1]octane-3-carbothioamide

C12H22N2S — CID 3032385

IUPACN,1,8,8-tetramethyl-3-azabicyclo[3.2.1]octane-3-carbothioamide
SMILESCNC(=S)N1CC2CCC(C)(C1)C2(C)C
InChIInChI=1S/C12H22N2S/c1-11(2)9-5-6-12(11,3)8-14(7-9)10(15)13-4/h9H,5-8H2,1-4H3,(H,13,15)
InChIKeyBLAORYWHKVBNHH-UHFFFAOYSA-N
MW226.39 g/mol
LogP2.25
Rot. Bonds

About N,1,8,8-tetramethyl-3-azabicyclo[3.2.1]octane-3-carbothioamide

N,1,8,8-tetramethyl-3-azabicyclo[3.2.1]octane-3-carbothioamide (PubChem CID 3032385) has the molecular formula C12H22N2S and a molecular weight of 226.39 g/mol. Its IUPAC name is N,1,8,8-tetramethyl-3-azabicyclo[3.2.1]octane-3-carbothioamide.

Molecular Properties

Compound NameN,1,8,8-tetramethyl-3-azabicyclo[3.2.1]octane-3-carbothioamide
PubChem CID3032385
Molecular FormulaC12H22N2S
Molecular Weight226.39 g/mol
Exact Mass226.15
IUPAC NameN,1,8,8-tetramethyl-3-azabicyclo[3.2.1]octane-3-carbothioamide
SMILESCNC(=S)N1CC2CCC(C)(C1)C2(C)C
InChIInChI=1S/C12H22N2S/c1-11(2)9-5-6-12(11,3)8-14(7-9)10(15)13-4/h9H,5-8H2,1-4H3,(H,13,15)
InChIKeyBLAORYWHKVBNHH-UHFFFAOYSA-N
XLogP2.25
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.39
LogP ≤ 52.25
H-Bond Donors ≤ 51
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 N,1,8,8-tetramethyl-3-azabicyclo[3.2.1]octane-3-carbothioamide?
The IUPAC name of N,1,8,8-tetramethyl-3-azabicyclo[3.2.1]octane-3-carbothioamide (CID 3032385) is N,1,8,8-tetramethyl-3-azabicyclo[3.2.1]octane-3-carbothioamide.
What is the SMILES notation for N,1,8,8-tetramethyl-3-azabicyclo[3.2.1]octane-3-carbothioamide?
The canonical SMILES for N,1,8,8-tetramethyl-3-azabicyclo[3.2.1]octane-3-carbothioamide is CNC(=S)N1CC2CCC(C)(C1)C2(C)C.
What is the InChIKey of N,1,8,8-tetramethyl-3-azabicyclo[3.2.1]octane-3-carbothioamide?
The InChIKey is BLAORYWHKVBNHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2S/c1-11(2)9-5-6-12(11,3)8-14(7-9)10(15)13-4/h9H,5-8H2,1-4H3,(H,13,15).
What are the key properties of N,1,8,8-tetramethyl-3-azabicyclo[3.2.1]octane-3-carbothioamide?
N,1,8,8-tetramethyl-3-azabicyclo[3.2.1]octane-3-carbothioamide has a molecular weight of 226.39 g/mol, XLogP of 2.25, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N,1,8,8-tetramethyl-3-azabicyclo[3.2.1]octane-3-carbothioamide is sourced from PubChem (CID 3032385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).