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

C19H28N2S — CID 7733576

IUPAC(1S,5S)-N-(2,6-dimethylphenyl)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbothioamide
SMILESCc1cccc(C)c1NC(=S)N1C[C@]2(C)C[C@@H]1CC(C)(C)C2
InChIInChI=1S/C19H28N2S/c1-13-7-6-8-14(2)16(13)20-17(22)21-12-19(5)10-15(21)9-18(3,4)11-19/h6-8,15H,9-12H2,1-5H3,(H,20,22)/t15-,19+/m0/s1
InChIKeyFCQIESAORHSAGQ-HNAYVOBHSA-N
MW316.51 g/mol
LogP4.90
Rot. Bonds1

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

(1S,5S)-N-(2,6-dimethylphenyl)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbothioamide (PubChem CID 7733576) has the molecular formula C19H28N2S and a molecular weight of 316.51 g/mol. Its IUPAC name is (1S,5S)-N-(2,6-dimethylphenyl)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbothioamide.

Molecular Properties

Compound Name(1S,5S)-N-(2,6-dimethylphenyl)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbothioamide
PubChem CID7733576
Molecular FormulaC19H28N2S
Molecular Weight316.51 g/mol
Exact Mass316.20
IUPAC Name(1S,5S)-N-(2,6-dimethylphenyl)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbothioamide
SMILESCc1cccc(C)c1NC(=S)N1C[C@]2(C)C[C@@H]1CC(C)(C)C2
InChIInChI=1S/C19H28N2S/c1-13-7-6-8-14(2)16(13)20-17(22)21-12-19(5)10-15(21)9-18(3,4)11-19/h6-8,15H,9-12H2,1-5H3,(H,20,22)/t15-,19+/m0/s1
InChIKeyFCQIESAORHSAGQ-HNAYVOBHSA-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'}

Analyze (1S,5S)-N-(2,6-dimethylphenyl)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbothioamide with MolForge

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Related Compounds

(1R,5S)-N-(2-chlorophenyl)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbothioamide
CID 2385774
N-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbothioyl]thiophene-2-carboxamide
CID 98289115
(1S,5R)-5,7,7-trimethyl-N-phenyl-2-azabicyclo[3.3.1]nonane-2-carbothioamide
CID 99129498
N-(3-hydroxyphenyl)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carboxamide
CID 108895826
(1R,5S)-N-cyclohexyl-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbothioamide
CID 40609118
(3-methylphenyl)-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone
CID 2928751
N-[2-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl]phenyl]acetamide
CID 796337
N-(2,6-dimethylphenyl)azepane-1-carbothioamide
CID 4144359
(3S,5S)-N-(2,6-dimethylphenyl)-3,5-dimethylpiperidine-1-carbothioamide
CID 7765195
(3S,5R)-N-(2,6-dimethylphenyl)-3,5-dimethylpiperidine-1-carbothioamide
CID 7765193
furan-2-yl-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone
CID 962580
(1-methyltriazol-4-yl)-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone
CID 110436935

Frequently Asked Questions

What is the IUPAC name of (1S,5S)-N-(2,6-dimethylphenyl)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbothioamide?
The IUPAC name of (1S,5S)-N-(2,6-dimethylphenyl)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbothioamide (CID 7733576) is (1S,5S)-N-(2,6-dimethylphenyl)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbothioamide.
What is the SMILES notation for (1S,5S)-N-(2,6-dimethylphenyl)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbothioamide?
The canonical SMILES for (1S,5S)-N-(2,6-dimethylphenyl)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbothioamide is Cc1cccc(C)c1NC(=S)N1C[C@]2(C)C[C@@H]1CC(C)(C)C2.
What is the InChIKey of (1S,5S)-N-(2,6-dimethylphenyl)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbothioamide?
The InChIKey is FCQIESAORHSAGQ-HNAYVOBHSA-N. The full InChI is InChI=1S/C19H28N2S/c1-13-7-6-8-14(2)16(13)20-17(22)21-12-19(5)10-15(21)9-18(3,4)11-19/h6-8,15H,9-12H2,1-5H3,(H,20,22)/t15-,19+/m0/s1.
What are the key properties of (1S,5S)-N-(2,6-dimethylphenyl)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbothioamide?
(1S,5S)-N-(2,6-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 (1S,5S)-N-(2,6-dimethylphenyl)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbothioamide is sourced from PubChem (CID 7733576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).