methyl 2-[1-(4-propan-2-ylphenyl)ethylcarbamothioylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate

C24H32N2O2S2 — CID 19675532

About methyl 2-[1-(4-propan-2-ylphenyl)ethylcarbamothioylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate

methyl 2-[1-(4-propan-2-ylphenyl)ethylcarbamothioylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate (PubChem CID 19675532) has the molecular formula C24H32N2O2S2 and a molecular weight of 444.67 g/mol. Its IUPAC name is methyl 2-[1-(4-propan-2-ylphenyl)ethylcarbamothioylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[1-(4-propan-2-ylphenyl)ethylcarbamothioylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
• PubChem CID: 19675532
• Molecular Formula: C24H32N2O2S2
• Molecular Weight: 444.67 g/mol
• Exact Mass: 444.19
• IUPAC Name: methyl 2-[1-(4-propan-2-ylphenyl)ethylcarbamothioylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
• SMILES: COC(=O)c1c(NC(=S)NC(C)c2ccc(C(C)C)cc2)sc2c1CCCCCC2
• InChI: InChI=1S/C24H32N2O2S2/c1-15(2)17-11-13-18(14-12-17)16(3)25-24(29)26-22-21(23(27)28-4)19-9-7-5-6-8-10-20(19)30-22/h11-16H,5-10H2,1-4H3,(H2,25,26,29)
• InChIKey: TXAFQOTZMGADAA-UHFFFAOYSA-N
• XLogP: 6.36
• TPSA: 50.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	444.67
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-(4-propan-2-ylphenyl)ethylcarbamothioylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate?

The IUPAC name of methyl 2-[1-(4-propan-2-ylphenyl)ethylcarbamothioylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate (CID 19675532) is methyl 2-[1-(4-propan-2-ylphenyl)ethylcarbamothioylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate.

What is the SMILES notation for methyl 2-[1-(4-propan-2-ylphenyl)ethylcarbamothioylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate?

The canonical SMILES for methyl 2-[1-(4-propan-2-ylphenyl)ethylcarbamothioylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate is COC(=O)c1c(NC(=S)NC(C)c2ccc(C(C)C)cc2)sc2c1CCCCCC2.

What is the InChIKey of methyl 2-[1-(4-propan-2-ylphenyl)ethylcarbamothioylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate?

The InChIKey is TXAFQOTZMGADAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N2O2S2/c1-15(2)17-11-13-18(14-12-17)16(3)25-24(29)26-22-21(23(27)28-4)19-9-7-5-6-8-10-20(19)30-22/h11-16H,5-10H2,1-4H3,(H2,25,26,29).

What are the key properties of methyl 2-[1-(4-propan-2-ylphenyl)ethylcarbamothioylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate?

methyl 2-[1-(4-propan-2-ylphenyl)ethylcarbamothioylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate has a molecular weight of 444.67 g/mol, XLogP of 6.36, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[1-(4-propan-2-ylphenyl)ethylcarbamothioylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate is sourced from PubChem (CID 19675532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).