N-methyl-2-azabicyclo[2.2.1]heptane-2-carbothioamide

C8H14N2S — CID 115588092

IUPACN-methyl-2-azabicyclo[2.2.1]heptane-2-carbothioamide
SMILESCNC(=S)N1CC2CCC1C2
InChIInChI=1S/C8H14N2S/c1-9-8(11)10-5-6-2-3-7(10)4-6/h6-7H,2-5H2,1H3,(H,9,11)
InChIKeyFDBCCVDRUUEEMY-UHFFFAOYSA-N
MW170.28 g/mol
LogP0.98
Rot. Bonds

About N-methyl-2-azabicyclo[2.2.1]heptane-2-carbothioamide

N-methyl-2-azabicyclo[2.2.1]heptane-2-carbothioamide (PubChem CID 115588092) has the molecular formula C8H14N2S and a molecular weight of 170.28 g/mol. Its IUPAC name is N-methyl-2-azabicyclo[2.2.1]heptane-2-carbothioamide.

Molecular Properties

Compound NameN-methyl-2-azabicyclo[2.2.1]heptane-2-carbothioamide
PubChem CID115588092
Molecular FormulaC8H14N2S
Molecular Weight170.28 g/mol
Exact Mass170.09
IUPAC NameN-methyl-2-azabicyclo[2.2.1]heptane-2-carbothioamide
SMILESCNC(=S)N1CC2CCC1C2
InChIInChI=1S/C8H14N2S/c1-9-8(11)10-5-6-2-3-7(10)4-6/h6-7H,2-5H2,1H3,(H,9,11)
InChIKeyFDBCCVDRUUEEMY-UHFFFAOYSA-N
XLogP0.98
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.28
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-azabicyclo[2.2.1]heptan-2-yl-(1-methylcyclopropyl)methanone
CID 130635119
N-methoxy-2-azabicyclo[2.2.1]heptane-2-carboxamide
CID 130614903
2-azabicyclo[2.2.1]heptan-2-yl(cyclobutyl)methanone
CID 130708819
1-(2-azabicyclo[2.2.1]heptan-2-yl)-2-bromopropan-1-one
CID 107905003
1-(6-azabicyclo[3.2.1]octan-6-yl)propane-1-thione
CID 154095359
propan-2-yl 2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 116654809
1-[(4S)-2-azabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one
CID 177023986
1-(2-azabicyclo[2.2.1]heptan-2-yl)-2,2-difluoroethanone
CID 103515712
(2R)-2-amino-1-(2-azabicyclo[2.2.1]heptan-2-yl)-3-methylbutan-1-one
CID 79012311
(2R)-2-amino-1-(2-azabicyclo[2.2.1]heptan-2-yl)-3,3-dimethylbutan-1-one
CID 103929735
1-(2-azabicyclo[2.2.1]heptan-2-yl)-4-hydroxypentan-1-one
CID 79191629
[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-piperidin-4-ylmethanone
CID 129375092

Frequently Asked Questions

What is the IUPAC name of N-methyl-2-azabicyclo[2.2.1]heptane-2-carbothioamide?
The IUPAC name of N-methyl-2-azabicyclo[2.2.1]heptane-2-carbothioamide (CID 115588092) is N-methyl-2-azabicyclo[2.2.1]heptane-2-carbothioamide.
What is the SMILES notation for N-methyl-2-azabicyclo[2.2.1]heptane-2-carbothioamide?
The canonical SMILES for N-methyl-2-azabicyclo[2.2.1]heptane-2-carbothioamide is CNC(=S)N1CC2CCC1C2.
What is the InChIKey of N-methyl-2-azabicyclo[2.2.1]heptane-2-carbothioamide?
The InChIKey is FDBCCVDRUUEEMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2S/c1-9-8(11)10-5-6-2-3-7(10)4-6/h6-7H,2-5H2,1H3,(H,9,11).
What are the key properties of N-methyl-2-azabicyclo[2.2.1]heptane-2-carbothioamide?
N-methyl-2-azabicyclo[2.2.1]heptane-2-carbothioamide has a molecular weight of 170.28 g/mol, XLogP of 0.98, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-azabicyclo[2.2.1]heptane-2-carbothioamide is sourced from PubChem (CID 115588092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).