N-(3,5-dimethylphenyl)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbothioamide

C19H28N2S — CID 23828132

IUPACN-(3,5-dimethylphenyl)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbothioamide
SMILESCc1cc(C)cc(NC(=S)N2CC3(C)CC2CC(C)(C)C3)c1
InChIInChI=1S/C19H28N2S/c1-13-6-14(2)8-15(7-13)20-17(22)21-12-19(5)10-16(21)9-18(3,4)11-19/h6-8,16H,9-12H2,1-5H3,(H,20,22)
InChIKeyUHHLKPQDLAMPIG-UHFFFAOYSA-N
MW316.51 g/mol
LogP4.90
Rot. Bonds1

About N-(3,5-dimethylphenyl)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbothioamide

N-(3,5-dimethylphenyl)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbothioamide (PubChem CID 23828132) has the molecular formula C19H28N2S and a molecular weight of 316.51 g/mol. Its IUPAC name is N-(3,5-dimethylphenyl)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbothioamide.

Molecular Properties

Compound NameN-(3,5-dimethylphenyl)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbothioamide
PubChem CID23828132
Molecular FormulaC19H28N2S
Molecular Weight316.51 g/mol
Exact Mass316.20
IUPAC NameN-(3,5-dimethylphenyl)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbothioamide
SMILESCc1cc(C)cc(NC(=S)N2CC3(C)CC2CC(C)(C)C3)c1
InChIInChI=1S/C19H28N2S/c1-13-6-14(2)8-15(7-13)20-17(22)21-12-19(5)10-16(21)9-18(3,4)11-19/h6-8,16H,9-12H2,1-5H3,(H,20,22)
InChIKeyUHHLKPQDLAMPIG-UHFFFAOYSA-N
XLogP4.90
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.51
LogP ≤ 54.90
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-(4-ethylphenyl)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbothioamide
CID 5238733
(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
1,3,3-trimethyl-N-propan-2-yl-6-azabicyclo[3.2.1]octane-6-carbothioamide
CID 43834013
(1S,5R)-5,7,7-trimethyl-N-phenyl-2-azabicyclo[3.3.1]nonane-2-carbothioamide
CID 99129498
(3-bromo-5-methylphenyl)-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone
CID 104852382
(1R,5S)-N-cyclohexyl-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbothioamide
CID 40609118
1,3,3-trimethyl-N-(3,4,5-trimethoxyphenyl)-6-azabicyclo[3.2.1]octane-6-carboxamide
CID 108866714
(1R,5S)-1,3,3-trimethyl-N-(thiophen-2-ylmethyl)-6-azabicyclo[3.2.1]octane-6-carbothioamide
CID 2401168
N-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbothioyl]thiophene-2-carboxamide
CID 98289115
N-(3-hydroxyphenyl)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carboxamide
CID 108895826

Frequently Asked Questions

What is the IUPAC name of N-(3,5-dimethylphenyl)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbothioamide?
The IUPAC name of N-(3,5-dimethylphenyl)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbothioamide (CID 23828132) is N-(3,5-dimethylphenyl)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbothioamide.
What is the SMILES notation for N-(3,5-dimethylphenyl)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbothioamide?
The canonical SMILES for N-(3,5-dimethylphenyl)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbothioamide is Cc1cc(C)cc(NC(=S)N2CC3(C)CC2CC(C)(C)C3)c1.
What is the InChIKey of N-(3,5-dimethylphenyl)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbothioamide?
The InChIKey is UHHLKPQDLAMPIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2S/c1-13-6-14(2)8-15(7-13)20-17(22)21-12-19(5)10-16(21)9-18(3,4)11-19/h6-8,16H,9-12H2,1-5H3,(H,20,22).
What are the key properties of N-(3,5-dimethylphenyl)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbothioamide?
N-(3,5-dimethylphenyl)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbothioamide has a molecular weight of 316.51 g/mol, XLogP of 4.90, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dimethylphenyl)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbothioamide is sourced from PubChem (CID 23828132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).