(1R,5R)-1,3,3-trimethyl-N-(2-methylprop-2-enyl)-6-azabicyclo[3.2.1]octane-6-carbothioamide

C15H26N2S — CID 98157710

IUPAC(1R,5R)-1,3,3-trimethyl-N-(2-methylprop-2-enyl)-6-azabicyclo[3.2.1]octane-6-carbothioamide
SMILESC=C(C)CNC(=S)N1C[C@@]2(C)C[C@H]1CC(C)(C)C2
InChIInChI=1S/C15H26N2S/c1-11(2)8-16-13(18)17-10-15(5)7-12(17)6-14(3,4)9-15/h12H,1,6-10H2,2-5H3,(H,16,18)/t12-,15+/m1/s1
InChIKeyDATPVEKOFAVZNL-DOMZBBRYSA-N
MW266.45 g/mol
LogP3.34
Rot. Bonds2

About (1R,5R)-1,3,3-trimethyl-N-(2-methylprop-2-enyl)-6-azabicyclo[3.2.1]octane-6-carbothioamide

(1R,5R)-1,3,3-trimethyl-N-(2-methylprop-2-enyl)-6-azabicyclo[3.2.1]octane-6-carbothioamide (PubChem CID 98157710) has the molecular formula C15H26N2S and a molecular weight of 266.45 g/mol. Its IUPAC name is (1R,5R)-1,3,3-trimethyl-N-(2-methylprop-2-enyl)-6-azabicyclo[3.2.1]octane-6-carbothioamide.

Molecular Properties

Compound Name(1R,5R)-1,3,3-trimethyl-N-(2-methylprop-2-enyl)-6-azabicyclo[3.2.1]octane-6-carbothioamide
PubChem CID98157710
Molecular FormulaC15H26N2S
Molecular Weight266.45 g/mol
Exact Mass266.18
IUPAC Name(1R,5R)-1,3,3-trimethyl-N-(2-methylprop-2-enyl)-6-azabicyclo[3.2.1]octane-6-carbothioamide
SMILESC=C(C)CNC(=S)N1C[C@@]2(C)C[C@H]1CC(C)(C)C2
InChIInChI=1S/C15H26N2S/c1-11(2)8-16-13(18)17-10-15(5)7-12(17)6-14(3,4)9-15/h12H,1,6-10H2,2-5H3,(H,16,18)/t12-,15+/m1/s1
InChIKeyDATPVEKOFAVZNL-DOMZBBRYSA-N
XLogP3.34
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.45
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1,3,3-trimethyl-N-propan-2-yl-6-azabicyclo[3.2.1]octane-6-carbothioamide
CID 43834013
(1R,5S)-N-cyclohexyl-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbothioamide
CID 40609118
N-(4-ethylphenyl)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbothioamide
CID 5238733
(1R,5S)-1,3,3-trimethyl-N-(thiophen-2-ylmethyl)-6-azabicyclo[3.2.1]octane-6-carbothioamide
CID 2401168
(1R,5S)-N-(2-chlorophenyl)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbothioamide
CID 2385774
N-(3,5-dimethylphenyl)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbothioamide
CID 23828132
ethane;1-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethanone
CID 145255334
(1S,5S)-N-(2,6-dimethylphenyl)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbothioamide
CID 7733576
2-amino-1-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethanone
CID 7268032
(1S,5R)-N-(2-fluorophenyl)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbothioamide
CID 7962412
1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl chloride
CID 54116057
1-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]butan-1-one
CID 98511634

Frequently Asked Questions

What is the IUPAC name of (1R,5R)-1,3,3-trimethyl-N-(2-methylprop-2-enyl)-6-azabicyclo[3.2.1]octane-6-carbothioamide?
The IUPAC name of (1R,5R)-1,3,3-trimethyl-N-(2-methylprop-2-enyl)-6-azabicyclo[3.2.1]octane-6-carbothioamide (CID 98157710) is (1R,5R)-1,3,3-trimethyl-N-(2-methylprop-2-enyl)-6-azabicyclo[3.2.1]octane-6-carbothioamide.
What is the SMILES notation for (1R,5R)-1,3,3-trimethyl-N-(2-methylprop-2-enyl)-6-azabicyclo[3.2.1]octane-6-carbothioamide?
The canonical SMILES for (1R,5R)-1,3,3-trimethyl-N-(2-methylprop-2-enyl)-6-azabicyclo[3.2.1]octane-6-carbothioamide is C=C(C)CNC(=S)N1C[C@@]2(C)C[C@H]1CC(C)(C)C2.
What is the InChIKey of (1R,5R)-1,3,3-trimethyl-N-(2-methylprop-2-enyl)-6-azabicyclo[3.2.1]octane-6-carbothioamide?
The InChIKey is DATPVEKOFAVZNL-DOMZBBRYSA-N. The full InChI is InChI=1S/C15H26N2S/c1-11(2)8-16-13(18)17-10-15(5)7-12(17)6-14(3,4)9-15/h12H,1,6-10H2,2-5H3,(H,16,18)/t12-,15+/m1/s1.
What are the key properties of (1R,5R)-1,3,3-trimethyl-N-(2-methylprop-2-enyl)-6-azabicyclo[3.2.1]octane-6-carbothioamide?
(1R,5R)-1,3,3-trimethyl-N-(2-methylprop-2-enyl)-6-azabicyclo[3.2.1]octane-6-carbothioamide has a molecular weight of 266.45 g/mol, XLogP of 3.34, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5R)-1,3,3-trimethyl-N-(2-methylprop-2-enyl)-6-azabicyclo[3.2.1]octane-6-carbothioamide is sourced from PubChem (CID 98157710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).