ethane;N-methylsulfanylmethanamine;2-propan-2-yloxy-5-[5-(5,6,7,8-tetrahydronaphthalen-1-yl)-1,3,4-thiadiazol-2-yl]benzonitrile

C26H34N4OS2 — CID 145387192

About ethane;N-methylsulfanylmethanamine;2-propan-2-yloxy-5-[5-(5,6,7,8-tetrahydronaphthalen-1-yl)-1,3,4-thiadiazol-2-yl]benzonitrile

ethane;N-methylsulfanylmethanamine;2-propan-2-yloxy-5-[5-(5,6,7,8-tetrahydronaphthalen-1-yl)-1,3,4-thiadiazol-2-yl]benzonitrile (PubChem CID 145387192) has the molecular formula C26H34N4OS2 and a molecular weight of 482.72 g/mol. Its IUPAC name is ethane;N-methylsulfanylmethanamine;2-propan-2-yloxy-5-[5-(5,6,7,8-tetrahydronaphthalen-1-yl)-1,3,4-thiadiazol-2-yl]benzonitrile.

Molecular Properties

• Compound Name: ethane;N-methylsulfanylmethanamine;2-propan-2-yloxy-5-[5-(5,6,7,8-tetrahydronaphthalen-1-yl)-1,3,4-thiadiazol-2-yl]benzonitrile
• PubChem CID: 145387192
• Molecular Formula: C26H34N4OS2
• Molecular Weight: 482.72 g/mol
• Exact Mass: 482.22
• IUPAC Name: ethane;N-methylsulfanylmethanamine;2-propan-2-yloxy-5-[5-(5,6,7,8-tetrahydronaphthalen-1-yl)-1,3,4-thiadiazol-2-yl]benzonitrile
• SMILES: CC.CC(C)Oc1ccc(-c2nnc(-c3cccc4c3CCCC4)s2)cc1C#N.CNSC
• InChI: InChI=1S/C22H21N3OS.C2H7NS.C2H6/c1-14(2)26-20-11-10-16(12-17(20)13-23)21-24-25-22(27-21)19-9-5-7-15-6-3-4-8-18(15)19;1-3-4-2;1-2/h5,7,9-12,14H,3-4,6,8H2,1-2H3;3H,1-2H3;1-2H3
• InChIKey: HAQOJASRQIEJMG-UHFFFAOYSA-N
• XLogP: 6.92
• TPSA: 70.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.72
LogP ≤ 5	6.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethane;N-methylsulfanylmethanamine;2-propan-2-yloxy-5-[5-(5,6,7,8-tetrahydronaphthalen-1-yl)-1,3,4-thiadiazol-2-yl]benzonitrile?

The IUPAC name of ethane;N-methylsulfanylmethanamine;2-propan-2-yloxy-5-[5-(5,6,7,8-tetrahydronaphthalen-1-yl)-1,3,4-thiadiazol-2-yl]benzonitrile (CID 145387192) is ethane;N-methylsulfanylmethanamine;2-propan-2-yloxy-5-[5-(5,6,7,8-tetrahydronaphthalen-1-yl)-1,3,4-thiadiazol-2-yl]benzonitrile.

What is the SMILES notation for ethane;N-methylsulfanylmethanamine;2-propan-2-yloxy-5-[5-(5,6,7,8-tetrahydronaphthalen-1-yl)-1,3,4-thiadiazol-2-yl]benzonitrile?

The canonical SMILES for ethane;N-methylsulfanylmethanamine;2-propan-2-yloxy-5-[5-(5,6,7,8-tetrahydronaphthalen-1-yl)-1,3,4-thiadiazol-2-yl]benzonitrile is CC.CC(C)Oc1ccc(-c2nnc(-c3cccc4c3CCCC4)s2)cc1C#N.CNSC.

What is the InChIKey of ethane;N-methylsulfanylmethanamine;2-propan-2-yloxy-5-[5-(5,6,7,8-tetrahydronaphthalen-1-yl)-1,3,4-thiadiazol-2-yl]benzonitrile?

The InChIKey is HAQOJASRQIEJMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3OS.C2H7NS.C2H6/c1-14(2)26-20-11-10-16(12-17(20)13-23)21-24-25-22(27-21)19-9-5-7-15-6-3-4-8-18(15)19;1-3-4-2;1-2/h5,7,9-12,14H,3-4,6,8H2,1-2H3;3H,1-2H3;1-2H3.

What are the key properties of ethane;N-methylsulfanylmethanamine;2-propan-2-yloxy-5-[5-(5,6,7,8-tetrahydronaphthalen-1-yl)-1,3,4-thiadiazol-2-yl]benzonitrile?

ethane;N-methylsulfanylmethanamine;2-propan-2-yloxy-5-[5-(5,6,7,8-tetrahydronaphthalen-1-yl)-1,3,4-thiadiazol-2-yl]benzonitrile has a molecular weight of 482.72 g/mol, XLogP of 6.92, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;N-methylsulfanylmethanamine;2-propan-2-yloxy-5-[5-(5,6,7,8-tetrahydronaphthalen-1-yl)-1,3,4-thiadiazol-2-yl]benzonitrile is sourced from PubChem (CID 145387192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).