(1R,5S)-1,3,3-trimethyl-N-(thiophen-2-ylmethyl)-6-azabicyclo[3.2.1]octane-6-carbothioamide

C16H24N2S2 — CID 2401168

IUPAC(1R,5S)-1,3,3-trimethyl-N-(thiophen-2-ylmethyl)-6-azabicyclo[3.2.1]octane-6-carbothioamide
SMILESCC1(C)C[C@H]2C[C@](C)(CN2C(=S)NCc2cccs2)C1
InChIInChI=1S/C16H24N2S2/c1-15(2)7-12-8-16(3,10-15)11-18(12)14(19)17-9-13-5-4-6-20-13/h4-6,12H,7-11H2,1-3H3,(H,17,19)/t12-,16-/m0/s1
InChIKeyNUMZZRGXHDDBLV-LRDDRELGSA-N
MW308.52 g/mol
LogP4.02
Rot. Bonds2

About (1R,5S)-1,3,3-trimethyl-N-(thiophen-2-ylmethyl)-6-azabicyclo[3.2.1]octane-6-carbothioamide

(1R,5S)-1,3,3-trimethyl-N-(thiophen-2-ylmethyl)-6-azabicyclo[3.2.1]octane-6-carbothioamide (PubChem CID 2401168) has the molecular formula C16H24N2S2 and a molecular weight of 308.52 g/mol. Its IUPAC name is (1R,5S)-1,3,3-trimethyl-N-(thiophen-2-ylmethyl)-6-azabicyclo[3.2.1]octane-6-carbothioamide.

Molecular Properties

Compound Name(1R,5S)-1,3,3-trimethyl-N-(thiophen-2-ylmethyl)-6-azabicyclo[3.2.1]octane-6-carbothioamide
PubChem CID2401168
Molecular FormulaC16H24N2S2
Molecular Weight308.52 g/mol
Exact Mass308.14
IUPAC Name(1R,5S)-1,3,3-trimethyl-N-(thiophen-2-ylmethyl)-6-azabicyclo[3.2.1]octane-6-carbothioamide
SMILESCC1(C)C[C@H]2C[C@](C)(CN2C(=S)NCc2cccs2)C1
InChIInChI=1S/C16H24N2S2/c1-15(2)7-12-8-16(3,10-15)11-18(12)14(19)17-9-13-5-4-6-20-13/h4-6,12H,7-11H2,1-3H3,(H,17,19)/t12-,16-/m0/s1
InChIKeyNUMZZRGXHDDBLV-LRDDRELGSA-N
XLogP4.02
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.52
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbothioyl]thiophene-2-carboxamide
CID 98289115
N-(4-ethylphenyl)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbothioamide
CID 5238733
(1R,5S)-N-(2-chlorophenyl)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbothioamide
CID 2385774
(6R)-2,2,6-trimethyl-N-(thiophen-2-ylmethyl)morpholine-4-carbothioamide
CID 95100483
N-(3,5-dimethylphenyl)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbothioamide
CID 23828132
(1R,5S)-N-cyclohexyl-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbothioamide
CID 40609118
2-methyl-N-(thiophen-2-ylmethyl)-2,3-dihydroindole-1-carbothioamide
CID 46800236
furan-2-yl-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone
CID 962580
N-[[3-(aminomethyl)phenyl]methyl]-2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)acetamide
CID 108518983
5-bromo-N-[2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl]furan-2-carboxamide
CID 154835131
N-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carboxamide
CID 108874989
N-(thiophen-2-ylmethyl)adamantane-1-carboxamide
CID 2805256

Frequently Asked Questions

What is the IUPAC name of (1R,5S)-1,3,3-trimethyl-N-(thiophen-2-ylmethyl)-6-azabicyclo[3.2.1]octane-6-carbothioamide?
The IUPAC name of (1R,5S)-1,3,3-trimethyl-N-(thiophen-2-ylmethyl)-6-azabicyclo[3.2.1]octane-6-carbothioamide (CID 2401168) is (1R,5S)-1,3,3-trimethyl-N-(thiophen-2-ylmethyl)-6-azabicyclo[3.2.1]octane-6-carbothioamide.
What is the SMILES notation for (1R,5S)-1,3,3-trimethyl-N-(thiophen-2-ylmethyl)-6-azabicyclo[3.2.1]octane-6-carbothioamide?
The canonical SMILES for (1R,5S)-1,3,3-trimethyl-N-(thiophen-2-ylmethyl)-6-azabicyclo[3.2.1]octane-6-carbothioamide is CC1(C)C[C@H]2C[C@](C)(CN2C(=S)NCc2cccs2)C1.
What is the InChIKey of (1R,5S)-1,3,3-trimethyl-N-(thiophen-2-ylmethyl)-6-azabicyclo[3.2.1]octane-6-carbothioamide?
The InChIKey is NUMZZRGXHDDBLV-LRDDRELGSA-N. The full InChI is InChI=1S/C16H24N2S2/c1-15(2)7-12-8-16(3,10-15)11-18(12)14(19)17-9-13-5-4-6-20-13/h4-6,12H,7-11H2,1-3H3,(H,17,19)/t12-,16-/m0/s1.
What are the key properties of (1R,5S)-1,3,3-trimethyl-N-(thiophen-2-ylmethyl)-6-azabicyclo[3.2.1]octane-6-carbothioamide?
(1R,5S)-1,3,3-trimethyl-N-(thiophen-2-ylmethyl)-6-azabicyclo[3.2.1]octane-6-carbothioamide has a molecular weight of 308.52 g/mol, XLogP of 4.02, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-1,3,3-trimethyl-N-(thiophen-2-ylmethyl)-6-azabicyclo[3.2.1]octane-6-carbothioamide is sourced from PubChem (CID 2401168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).