(4S,6R)-4-tert-butyl-6-phenyl-1-azabicyclo[4.3.1]decane-10-thione

C19H27NS — CID 44556711

IUPAC(4S,6R)-4-tert-butyl-6-phenyl-1-azabicyclo[4.3.1]decane-10-thione
SMILESCC(C)(C)[C@@H]1CCN2CCC[C@](c3ccccc3)(C1)C2=S
InChIInChI=1S/C19H27NS/c1-18(2,3)16-10-13-20-12-7-11-19(14-16,17(20)21)15-8-5-4-6-9-15/h4-6,8-9,16H,7,10-14H2,1-3H3/t16-,19-/m1/s1
InChIKeyMPBQIAFPAYFRME-VQIMIIECSA-N
MW301.50 g/mol
LogP4.80
Rot. Bonds1

About (4S,6R)-4-tert-butyl-6-phenyl-1-azabicyclo[4.3.1]decane-10-thione

(4S,6R)-4-tert-butyl-6-phenyl-1-azabicyclo[4.3.1]decane-10-thione (PubChem CID 44556711) has the molecular formula C19H27NS and a molecular weight of 301.50 g/mol. Its IUPAC name is (4S,6R)-4-tert-butyl-6-phenyl-1-azabicyclo[4.3.1]decane-10-thione.

Molecular Properties

Compound Name(4S,6R)-4-tert-butyl-6-phenyl-1-azabicyclo[4.3.1]decane-10-thione
PubChem CID44556711
Molecular FormulaC19H27NS
Molecular Weight301.50 g/mol
Exact Mass301.19
IUPAC Name(4S,6R)-4-tert-butyl-6-phenyl-1-azabicyclo[4.3.1]decane-10-thione
SMILESCC(C)(C)[C@@H]1CCN2CCC[C@](c3ccccc3)(C1)C2=S
InChIInChI=1S/C19H27NS/c1-18(2,3)16-10-13-20-12-7-11-19(14-16,17(20)21)15-8-5-4-6-9-15/h4-6,8-9,16H,7,10-14H2,1-3H3/t16-,19-/m1/s1
InChIKeyMPBQIAFPAYFRME-VQIMIIECSA-N
XLogP4.80
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.50
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (4S,6R)-4-tert-butyl-6-phenyl-1-azabicyclo[4.3.1]decane-10-thione with MolForge

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Related Compounds

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CID 612454
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1,1-diphenylcyclotetradecane
CID 175822005
(1S)-1-[2-(4-tert-butylpiperidin-1-yl)phenyl]ethanamine
CID 78935250
(4R,6R,10R)-4-tert-butyl-6-phenylspiro[bicyclo[4.3.1]decane-10,2'-oxirane]-1-amine
CID 102483762
4-[3-(2-bromopropan-2-yl)pyrrolidin-1-yl]-1-phenylcyclohexane-1-carbonitrile
CID 20668538
4-(4-tert-butylazepan-1-yl)benzene-1,2-diamine
CID 106750874
3-tert-butyl-1-methylcyclohexan-1-ol;chlorobenzene
CID 165136328
ethane;methanol;(1-phenylcyclohexyl)benzene
CID 91580542
7,7-diphenyl-5,9-diazatricyclo[7.3.0.01,5]dodecane
CID 159849870
2-methyl-4,4-diphenyloxane
CID 152721447
(1S,2S,4R)-4-tert-butyl-1-phenylcyclohexane-1,2-diol
CID 101134150

Frequently Asked Questions

What is the IUPAC name of (4S,6R)-4-tert-butyl-6-phenyl-1-azabicyclo[4.3.1]decane-10-thione?
The IUPAC name of (4S,6R)-4-tert-butyl-6-phenyl-1-azabicyclo[4.3.1]decane-10-thione (CID 44556711) is (4S,6R)-4-tert-butyl-6-phenyl-1-azabicyclo[4.3.1]decane-10-thione.
What is the SMILES notation for (4S,6R)-4-tert-butyl-6-phenyl-1-azabicyclo[4.3.1]decane-10-thione?
The canonical SMILES for (4S,6R)-4-tert-butyl-6-phenyl-1-azabicyclo[4.3.1]decane-10-thione is CC(C)(C)[C@@H]1CCN2CCC[C@](c3ccccc3)(C1)C2=S.
What is the InChIKey of (4S,6R)-4-tert-butyl-6-phenyl-1-azabicyclo[4.3.1]decane-10-thione?
The InChIKey is MPBQIAFPAYFRME-VQIMIIECSA-N. The full InChI is InChI=1S/C19H27NS/c1-18(2,3)16-10-13-20-12-7-11-19(14-16,17(20)21)15-8-5-4-6-9-15/h4-6,8-9,16H,7,10-14H2,1-3H3/t16-,19-/m1/s1.
What are the key properties of (4S,6R)-4-tert-butyl-6-phenyl-1-azabicyclo[4.3.1]decane-10-thione?
(4S,6R)-4-tert-butyl-6-phenyl-1-azabicyclo[4.3.1]decane-10-thione has a molecular weight of 301.50 g/mol, XLogP of 4.80, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,6R)-4-tert-butyl-6-phenyl-1-azabicyclo[4.3.1]decane-10-thione is sourced from PubChem (CID 44556711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).