methyl 2-[[methyl-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamothioyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate

C18H24N4O2S2 — CID 2206043

About methyl 2-[[methyl-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamothioyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate

methyl 2-[[methyl-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamothioyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (PubChem CID 2206043) has the molecular formula C18H24N4O2S2 and a molecular weight of 392.55 g/mol. Its IUPAC name is methyl 2-[[methyl-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamothioyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[[methyl-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamothioyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
• PubChem CID: 2206043
• Molecular Formula: C18H24N4O2S2
• Molecular Weight: 392.55 g/mol
• Exact Mass: 392.13
• IUPAC Name: methyl 2-[[methyl-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamothioyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
• SMILES: COC(=O)c1c(NC(=S)N(C)Cc2c(C)nn(C)c2C)sc2c1CCC2
• InChI: InChI=1S/C18H24N4O2S2/c1-10-13(11(2)22(4)20-10)9-21(3)18(25)19-16-15(17(23)24-5)12-7-6-8-14(12)26-16/h6-9H2,1-5H3,(H,19,25)
• InChIKey: DEYBYCXVXZKICP-UHFFFAOYSA-N
• XLogP: 3.20
• TPSA: 59.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	392.55
LogP ≤ 5	3.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[methyl-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamothioyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?

The IUPAC name of methyl 2-[[methyl-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamothioyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (CID 2206043) is methyl 2-[[methyl-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamothioyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.

What is the SMILES notation for methyl 2-[[methyl-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamothioyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?

The canonical SMILES for methyl 2-[[methyl-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamothioyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is COC(=O)c1c(NC(=S)N(C)Cc2c(C)nn(C)c2C)sc2c1CCC2.

What is the InChIKey of methyl 2-[[methyl-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamothioyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?

The InChIKey is DEYBYCXVXZKICP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O2S2/c1-10-13(11(2)22(4)20-10)9-21(3)18(25)19-16-15(17(23)24-5)12-7-6-8-14(12)26-16/h6-9H2,1-5H3,(H,19,25).

What are the key properties of methyl 2-[[methyl-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamothioyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?

methyl 2-[[methyl-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamothioyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate has a molecular weight of 392.55 g/mol, XLogP of 3.20, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[methyl-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamothioyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is sourced from PubChem (CID 2206043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).