N-(4-ethylphenyl)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbothioamide

C19H28N2S — CID 5238733

IUPACN-(4-ethylphenyl)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbothioamide
SMILESCCc1ccc(NC(=S)N2CC3(C)CC2CC(C)(C)C3)cc1
InChIInChI=1S/C19H28N2S/c1-5-14-6-8-15(9-7-14)20-17(22)21-13-19(4)11-16(21)10-18(2,3)12-19/h6-9,16H,5,10-13H2,1-4H3,(H,20,22)
InChIKeyGZDJXDBTRKVIGE-UHFFFAOYSA-N
MW316.51 g/mol
LogP4.85
Rot. Bonds2

About N-(4-ethylphenyl)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbothioamide

N-(4-ethylphenyl)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbothioamide (PubChem CID 5238733) has the molecular formula C19H28N2S and a molecular weight of 316.51 g/mol. Its IUPAC name is N-(4-ethylphenyl)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbothioamide.

Molecular Properties

Compound NameN-(4-ethylphenyl)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbothioamide
PubChem CID5238733
Molecular FormulaC19H28N2S
Molecular Weight316.51 g/mol
Exact Mass316.20
IUPAC NameN-(4-ethylphenyl)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbothioamide
SMILESCCc1ccc(NC(=S)N2CC3(C)CC2CC(C)(C)C3)cc1
InChIInChI=1S/C19H28N2S/c1-5-14-6-8-15(9-7-14)20-17(22)21-13-19(4)11-16(21)10-18(2,3)12-19/h6-9,16H,5,10-13H2,1-4H3,(H,20,22)
InChIKeyGZDJXDBTRKVIGE-UHFFFAOYSA-N
XLogP4.85
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.51
LogP ≤ 54.85
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

N-(3,5-dimethylphenyl)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbothioamide
CID 23828132
1-(4-ethylphenyl)-3-[2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl]urea
CID 42696944
(1S,5S)-1,3,3-trimethyl-N-[4-[[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl]amino]phenyl]-6-azabicyclo[3.2.1]octane-6-carboxamide
CID 98089225
(1S,5S)-N-(2,6-dimethylphenyl)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbothioamide
CID 7733576
(1R,5S)-N-(2-chlorophenyl)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbothioamide
CID 2385774
(1S,5R)-N-(2-fluorophenyl)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbothioamide
CID 7962412
(1S,5R)-5,7,7-trimethyl-N-phenyl-2-azabicyclo[3.3.1]nonane-2-carbothioamide
CID 99129498
(1R,5R)-1,3,3-trimethyl-N-(2-methylprop-2-enyl)-6-azabicyclo[3.2.1]octane-6-carbothioamide
CID 98157710
1,3,3-trimethyl-N-propan-2-yl-6-azabicyclo[3.2.1]octane-6-carbothioamide
CID 43834013
2-amino-N-[4-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)phenyl]acetamide
CID 11186525
(1R,5S)-1,3,3-trimethyl-N-(thiophen-2-ylmethyl)-6-azabicyclo[3.2.1]octane-6-carbothioamide
CID 2401168
[2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl] 4-acetamidobenzoate
CID 4074971

Frequently Asked Questions

What is the IUPAC name of N-(4-ethylphenyl)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbothioamide?
The IUPAC name of N-(4-ethylphenyl)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbothioamide (CID 5238733) is N-(4-ethylphenyl)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbothioamide.
What is the SMILES notation for N-(4-ethylphenyl)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbothioamide?
The canonical SMILES for N-(4-ethylphenyl)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbothioamide is CCc1ccc(NC(=S)N2CC3(C)CC2CC(C)(C)C3)cc1.
What is the InChIKey of N-(4-ethylphenyl)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbothioamide?
The InChIKey is GZDJXDBTRKVIGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2S/c1-5-14-6-8-15(9-7-14)20-17(22)21-13-19(4)11-16(21)10-18(2,3)12-19/h6-9,16H,5,10-13H2,1-4H3,(H,20,22).
What are the key properties of N-(4-ethylphenyl)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbothioamide?
N-(4-ethylphenyl)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbothioamide has a molecular weight of 316.51 g/mol, XLogP of 4.85, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethylphenyl)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbothioamide is sourced from PubChem (CID 5238733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).