1-[(5S,8S)-5-(3,4-dichlorophenyl)-8-(methylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]propane-2-thione

C20H21Cl2NS — CID 58129631

About 1-[(5S,8S)-5-(3,4-dichlorophenyl)-8-(methylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]propane-2-thione

1-[(5S,8S)-5-(3,4-dichlorophenyl)-8-(methylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]propane-2-thione (PubChem CID 58129631) has the molecular formula C20H21Cl2NS and a molecular weight of 378.37 g/mol. Its IUPAC name is 1-[(5S,8S)-5-(3,4-dichlorophenyl)-8-(methylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]propane-2-thione.

Molecular Properties

• Compound Name: 1-[(5S,8S)-5-(3,4-dichlorophenyl)-8-(methylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]propane-2-thione
• PubChem CID: 58129631
• Molecular Formula: C20H21Cl2NS
• Molecular Weight: 378.37 g/mol
• Exact Mass: 377.08
• IUPAC Name: 1-[(5S,8S)-5-(3,4-dichlorophenyl)-8-(methylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]propane-2-thione
• SMILES: CN[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccc(CC(C)=S)cc21
• InChI: InChI=1S/C20H21Cl2NS/c1-12(24)9-13-3-5-16-15(6-8-20(23-2)17(16)10-13)14-4-7-18(21)19(22)11-14/h3-5,7,10-11,15,20,23H,6,8-9H2,1-2H3/t15-,20-/m0/s1
• InChIKey: CXSQXKBUAZERIA-YWZLYKJASA-N
• XLogP: 6.11
• TPSA: 12.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	378.37
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(5S,8S)-5-(3,4-dichlorophenyl)-8-(methylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]propane-2-thione?

The IUPAC name of 1-[(5S,8S)-5-(3,4-dichlorophenyl)-8-(methylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]propane-2-thione (CID 58129631) is 1-[(5S,8S)-5-(3,4-dichlorophenyl)-8-(methylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]propane-2-thione.

What is the SMILES notation for 1-[(5S,8S)-5-(3,4-dichlorophenyl)-8-(methylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]propane-2-thione?

The canonical SMILES for 1-[(5S,8S)-5-(3,4-dichlorophenyl)-8-(methylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]propane-2-thione is CN[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccc(CC(C)=S)cc21.

What is the InChIKey of 1-[(5S,8S)-5-(3,4-dichlorophenyl)-8-(methylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]propane-2-thione?

The InChIKey is CXSQXKBUAZERIA-YWZLYKJASA-N. The full InChI is InChI=1S/C20H21Cl2NS/c1-12(24)9-13-3-5-16-15(6-8-20(23-2)17(16)10-13)14-4-7-18(21)19(22)11-14/h3-5,7,10-11,15,20,23H,6,8-9H2,1-2H3/t15-,20-/m0/s1.

What are the key properties of 1-[(5S,8S)-5-(3,4-dichlorophenyl)-8-(methylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]propane-2-thione?

1-[(5S,8S)-5-(3,4-dichlorophenyl)-8-(methylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]propane-2-thione has a molecular weight of 378.37 g/mol, XLogP of 6.11, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(5S,8S)-5-(3,4-dichlorophenyl)-8-(methylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]propane-2-thione is sourced from PubChem (CID 58129631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).