3,6,7-trimethyl-1-phenylbicyclo[3.3.1]nonane-3-carbothialdehyde;1,3,3-trimethylpiperidin-4-amine

C27H44N2S — CID 162525292

IUPAC3,6,7-trimethyl-1-phenylbicyclo[3.3.1]nonane-3-carbothialdehyde;1,3,3-trimethylpiperidin-4-amine
SMILESCC1CC2(c3ccccc3)CC(CC(C)(C=S)C2)C1C.CN1CCC(N)C(C)(C)C1
InChIInChI=1S/C19H26S.C8H18N2/c1-14-9-19(17-7-5-4-6-8-17)11-16(15(14)2)10-18(3,12-19)13-20;1-8(2)6-10(3)5-4-7(8)9/h4-8,13-16H,9-12H2,1-3H3;7H,4-6,9H2,1-3H3
InChIKeyLWJONJWYDWQGJJ-UHFFFAOYSA-N
MW428.73 g/mol
LogP6.08
Rot. Bonds2

About 3,6,7-trimethyl-1-phenylbicyclo[3.3.1]nonane-3-carbothialdehyde;1,3,3-trimethylpiperidin-4-amine

3,6,7-trimethyl-1-phenylbicyclo[3.3.1]nonane-3-carbothialdehyde;1,3,3-trimethylpiperidin-4-amine (PubChem CID 162525292) has the molecular formula C27H44N2S and a molecular weight of 428.73 g/mol. Its IUPAC name is 3,6,7-trimethyl-1-phenylbicyclo[3.3.1]nonane-3-carbothialdehyde;1,3,3-trimethylpiperidin-4-amine.

Molecular Properties

Compound Name3,6,7-trimethyl-1-phenylbicyclo[3.3.1]nonane-3-carbothialdehyde;1,3,3-trimethylpiperidin-4-amine
PubChem CID162525292
Molecular FormulaC27H44N2S
Molecular Weight428.73 g/mol
Exact Mass428.32
IUPAC Name3,6,7-trimethyl-1-phenylbicyclo[3.3.1]nonane-3-carbothialdehyde;1,3,3-trimethylpiperidin-4-amine
SMILESCC1CC2(c3ccccc3)CC(CC(C)(C=S)C2)C1C.CN1CCC(N)C(C)(C)C1
InChIInChI=1S/C19H26S.C8H18N2/c1-14-9-19(17-7-5-4-6-8-17)11-16(15(14)2)10-18(3,12-19)13-20;1-8(2)6-10(3)5-4-7(8)9/h4-8,13-16H,9-12H2,1-3H3;7H,4-6,9H2,1-3H3
InChIKeyLWJONJWYDWQGJJ-UHFFFAOYSA-N
XLogP6.08
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.73
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,6,7-trimethyl-1-phenylbicyclo[3.3.1]nonane-3-carbothialdehyde;1,3,3-trimethylpiperidin-4-amine?
The IUPAC name of 3,6,7-trimethyl-1-phenylbicyclo[3.3.1]nonane-3-carbothialdehyde;1,3,3-trimethylpiperidin-4-amine (CID 162525292) is 3,6,7-trimethyl-1-phenylbicyclo[3.3.1]nonane-3-carbothialdehyde;1,3,3-trimethylpiperidin-4-amine.
What is the SMILES notation for 3,6,7-trimethyl-1-phenylbicyclo[3.3.1]nonane-3-carbothialdehyde;1,3,3-trimethylpiperidin-4-amine?
The canonical SMILES for 3,6,7-trimethyl-1-phenylbicyclo[3.3.1]nonane-3-carbothialdehyde;1,3,3-trimethylpiperidin-4-amine is CC1CC2(c3ccccc3)CC(CC(C)(C=S)C2)C1C.CN1CCC(N)C(C)(C)C1.
What is the InChIKey of 3,6,7-trimethyl-1-phenylbicyclo[3.3.1]nonane-3-carbothialdehyde;1,3,3-trimethylpiperidin-4-amine?
The InChIKey is LWJONJWYDWQGJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26S.C8H18N2/c1-14-9-19(17-7-5-4-6-8-17)11-16(15(14)2)10-18(3,12-19)13-20;1-8(2)6-10(3)5-4-7(8)9/h4-8,13-16H,9-12H2,1-3H3;7H,4-6,9H2,1-3H3.
What are the key properties of 3,6,7-trimethyl-1-phenylbicyclo[3.3.1]nonane-3-carbothialdehyde;1,3,3-trimethylpiperidin-4-amine?
3,6,7-trimethyl-1-phenylbicyclo[3.3.1]nonane-3-carbothialdehyde;1,3,3-trimethylpiperidin-4-amine has a molecular weight of 428.73 g/mol, XLogP of 6.08, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6,7-trimethyl-1-phenylbicyclo[3.3.1]nonane-3-carbothialdehyde;1,3,3-trimethylpiperidin-4-amine is sourced from PubChem (CID 162525292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).