methyl 6-methyl-2-(octylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C20H32N2O2S2 — CID 19651066

About methyl 6-methyl-2-(octylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

methyl 6-methyl-2-(octylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 19651066) has the molecular formula C20H32N2O2S2 and a molecular weight of 396.62 g/mol. Its IUPAC name is methyl 6-methyl-2-(octylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

• Compound Name: methyl 6-methyl-2-(octylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• PubChem CID: 19651066
• Molecular Formula: C20H32N2O2S2
• Molecular Weight: 396.62 g/mol
• Exact Mass: 396.19
• IUPAC Name: methyl 6-methyl-2-(octylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• SMILES: CCCCCCCCNC(=S)Nc1sc2c(c1C(=O)OC)CCC(C)C2
• InChI: InChI=1S/C20H32N2O2S2/c1-4-5-6-7-8-9-12-21-20(25)22-18-17(19(23)24-3)15-11-10-14(2)13-16(15)26-18/h14H,4-13H2,1-3H3,(H2,21,22,25)
• InChIKey: GBKQVMJDWJXMCN-UHFFFAOYSA-N
• XLogP: 5.31
• TPSA: 50.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	396.62
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 6-methyl-2-(octylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The IUPAC name of methyl 6-methyl-2-(octylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 19651066) is methyl 6-methyl-2-(octylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

What is the SMILES notation for methyl 6-methyl-2-(octylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The canonical SMILES for methyl 6-methyl-2-(octylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCCCCCCCNC(=S)Nc1sc2c(c1C(=O)OC)CCC(C)C2.

What is the InChIKey of methyl 6-methyl-2-(octylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The InChIKey is GBKQVMJDWJXMCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N2O2S2/c1-4-5-6-7-8-9-12-21-20(25)22-18-17(19(23)24-3)15-11-10-14(2)13-16(15)26-18/h14H,4-13H2,1-3H3,(H2,21,22,25).

What are the key properties of methyl 6-methyl-2-(octylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

methyl 6-methyl-2-(octylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 396.62 g/mol, XLogP of 5.31, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 6-methyl-2-(octylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 19651066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).