ethane;formaldehyde;methanamine;N-methyloxan-4-amine;4-[4-(3,4,5,6-tetrahydro-1H-isoquinolin-2-ylmethyl)phenyl]benzenethiol

C32H49N3O2S — CID 144711826

About ethane;formaldehyde;methanamine;N-methyloxan-4-amine;4-[4-(3,4,5,6-tetrahydro-1H-isoquinolin-2-ylmethyl)phenyl]benzenethiol

ethane;formaldehyde;methanamine;N-methyloxan-4-amine;4-[4-(3,4,5,6-tetrahydro-1H-isoquinolin-2-ylmethyl)phenyl]benzenethiol (PubChem CID 144711826) has the molecular formula C32H49N3O2S and a molecular weight of 539.83 g/mol. Its IUPAC name is ethane;formaldehyde;methanamine;N-methyloxan-4-amine;4-[4-(3,4,5,6-tetrahydro-1H-isoquinolin-2-ylmethyl)phenyl]benzenethiol.

Molecular Properties

• Compound Name: ethane;formaldehyde;methanamine;N-methyloxan-4-amine;4-[4-(3,4,5,6-tetrahydro-1H-isoquinolin-2-ylmethyl)phenyl]benzenethiol
• PubChem CID: 144711826
• Molecular Formula: C32H49N3O2S
• Molecular Weight: 539.83 g/mol
• Exact Mass: 539.35
• IUPAC Name: ethane;formaldehyde;methanamine;N-methyloxan-4-amine;4-[4-(3,4,5,6-tetrahydro-1H-isoquinolin-2-ylmethyl)phenyl]benzenethiol
• SMILES: C=O.CC.CN.CNC1CCOCC1.Sc1ccc(-c2ccc(CN3CCC4=C(C=CCC4)C3)cc2)cc1
• InChI: InChI=1S/C22H23NS.C6H13NO.C2H6.CH5N.CH2O/c24-22-11-9-20(10-12-22)19-7-5-17(6-8-19)15-23-14-13-18-3-1-2-4-21(18)16-23;1-7-6-2-4-8-5-3-6;3*1-2/h2,4-12,24H,1,3,13-16H2;6-7H,2-5H2,1H3;1-2H3;2H2,1H3;1H2
• InChIKey: XDFPAYKTFBTFJR-UHFFFAOYSA-N
• XLogP: 6.30
• TPSA: 67.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.83
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethane;formaldehyde;methanamine;N-methyloxan-4-amine;4-[4-(3,4,5,6-tetrahydro-1H-isoquinolin-2-ylmethyl)phenyl]benzenethiol?

The IUPAC name of ethane;formaldehyde;methanamine;N-methyloxan-4-amine;4-[4-(3,4,5,6-tetrahydro-1H-isoquinolin-2-ylmethyl)phenyl]benzenethiol (CID 144711826) is ethane;formaldehyde;methanamine;N-methyloxan-4-amine;4-[4-(3,4,5,6-tetrahydro-1H-isoquinolin-2-ylmethyl)phenyl]benzenethiol.

What is the SMILES notation for ethane;formaldehyde;methanamine;N-methyloxan-4-amine;4-[4-(3,4,5,6-tetrahydro-1H-isoquinolin-2-ylmethyl)phenyl]benzenethiol?

The canonical SMILES for ethane;formaldehyde;methanamine;N-methyloxan-4-amine;4-[4-(3,4,5,6-tetrahydro-1H-isoquinolin-2-ylmethyl)phenyl]benzenethiol is C=O.CC.CN.CNC1CCOCC1.Sc1ccc(-c2ccc(CN3CCC4=C(C=CCC4)C3)cc2)cc1.

What is the InChIKey of ethane;formaldehyde;methanamine;N-methyloxan-4-amine;4-[4-(3,4,5,6-tetrahydro-1H-isoquinolin-2-ylmethyl)phenyl]benzenethiol?

The InChIKey is XDFPAYKTFBTFJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NS.C6H13NO.C2H6.CH5N.CH2O/c24-22-11-9-20(10-12-22)19-7-5-17(6-8-19)15-23-14-13-18-3-1-2-4-21(18)16-23;1-7-6-2-4-8-5-3-6;3*1-2/h2,4-12,24H,1,3,13-16H2;6-7H,2-5H2,1H3;1-2H3;2H2,1H3;1H2.

What are the key properties of ethane;formaldehyde;methanamine;N-methyloxan-4-amine;4-[4-(3,4,5,6-tetrahydro-1H-isoquinolin-2-ylmethyl)phenyl]benzenethiol?

ethane;formaldehyde;methanamine;N-methyloxan-4-amine;4-[4-(3,4,5,6-tetrahydro-1H-isoquinolin-2-ylmethyl)phenyl]benzenethiol has a molecular weight of 539.83 g/mol, XLogP of 6.30, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;formaldehyde;methanamine;N-methyloxan-4-amine;4-[4-(3,4,5,6-tetrahydro-1H-isoquinolin-2-ylmethyl)phenyl]benzenethiol is sourced from PubChem (CID 144711826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).