cyclohexanamine;6-ethyl-3,7-dimethyl-1-phenylbicyclo[3.3.1]nonane-3-carbothialdehyde

C26H41NS — CID 162525919

IUPACcyclohexanamine;6-ethyl-3,7-dimethyl-1-phenylbicyclo[3.3.1]nonane-3-carbothialdehyde
SMILESCCC1C(C)CC2(c3ccccc3)CC1CC(C)(C=S)C2.NC1CCCCC1
InChIInChI=1S/C20H28S.C6H13N/c1-4-18-15(2)10-20(17-8-6-5-7-9-17)12-16(18)11-19(3,13-20)14-21;7-6-4-2-1-3-5-6/h5-9,14-16,18H,4,10-13H2,1-3H3;6H,1-5,7H2
InChIKeyZKNUDLDHNAINDI-UHFFFAOYSA-N
MW399.69 g/mol
LogP7.07
Rot. Bonds3

About cyclohexanamine;6-ethyl-3,7-dimethyl-1-phenylbicyclo[3.3.1]nonane-3-carbothialdehyde

cyclohexanamine;6-ethyl-3,7-dimethyl-1-phenylbicyclo[3.3.1]nonane-3-carbothialdehyde (PubChem CID 162525919) has the molecular formula C26H41NS and a molecular weight of 399.69 g/mol. Its IUPAC name is cyclohexanamine;6-ethyl-3,7-dimethyl-1-phenylbicyclo[3.3.1]nonane-3-carbothialdehyde.

Molecular Properties

Compound Namecyclohexanamine;6-ethyl-3,7-dimethyl-1-phenylbicyclo[3.3.1]nonane-3-carbothialdehyde
PubChem CID162525919
Molecular FormulaC26H41NS
Molecular Weight399.69 g/mol
Exact Mass399.30
IUPAC Namecyclohexanamine;6-ethyl-3,7-dimethyl-1-phenylbicyclo[3.3.1]nonane-3-carbothialdehyde
SMILESCCC1C(C)CC2(c3ccccc3)CC1CC(C)(C=S)C2.NC1CCCCC1
InChIInChI=1S/C20H28S.C6H13N/c1-4-18-15(2)10-20(17-8-6-5-7-9-17)12-16(18)11-19(3,13-20)14-21;7-6-4-2-1-3-5-6/h5-9,14-16,18H,4,10-13H2,1-3H3;6H,1-5,7H2
InChIKeyZKNUDLDHNAINDI-UHFFFAOYSA-N
XLogP7.07
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.69
LogP ≤ 57.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 cyclohexanamine;6-ethyl-3,7-dimethyl-1-phenylbicyclo[3.3.1]nonane-3-carbothialdehyde?
The IUPAC name of cyclohexanamine;6-ethyl-3,7-dimethyl-1-phenylbicyclo[3.3.1]nonane-3-carbothialdehyde (CID 162525919) is cyclohexanamine;6-ethyl-3,7-dimethyl-1-phenylbicyclo[3.3.1]nonane-3-carbothialdehyde.
What is the SMILES notation for cyclohexanamine;6-ethyl-3,7-dimethyl-1-phenylbicyclo[3.3.1]nonane-3-carbothialdehyde?
The canonical SMILES for cyclohexanamine;6-ethyl-3,7-dimethyl-1-phenylbicyclo[3.3.1]nonane-3-carbothialdehyde is CCC1C(C)CC2(c3ccccc3)CC1CC(C)(C=S)C2.NC1CCCCC1.
What is the InChIKey of cyclohexanamine;6-ethyl-3,7-dimethyl-1-phenylbicyclo[3.3.1]nonane-3-carbothialdehyde?
The InChIKey is ZKNUDLDHNAINDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28S.C6H13N/c1-4-18-15(2)10-20(17-8-6-5-7-9-17)12-16(18)11-19(3,13-20)14-21;7-6-4-2-1-3-5-6/h5-9,14-16,18H,4,10-13H2,1-3H3;6H,1-5,7H2.
What are the key properties of cyclohexanamine;6-ethyl-3,7-dimethyl-1-phenylbicyclo[3.3.1]nonane-3-carbothialdehyde?
cyclohexanamine;6-ethyl-3,7-dimethyl-1-phenylbicyclo[3.3.1]nonane-3-carbothialdehyde has a molecular weight of 399.69 g/mol, XLogP of 7.07, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexanamine;6-ethyl-3,7-dimethyl-1-phenylbicyclo[3.3.1]nonane-3-carbothialdehyde is sourced from PubChem (CID 162525919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).