2-carbamothioyl-5-(2-methylpropyl)-N-[[5-(2-methylpropyl)-2-(1,3-thiazol-2-yl)-1,3-thiazol-4-yl]methyl]-1,3-thiazole-4-carboxamide

C20H25N5OS4 — CID 89198108

About 2-carbamothioyl-5-(2-methylpropyl)-N-[[5-(2-methylpropyl)-2-(1,3-thiazol-2-yl)-1,3-thiazol-4-yl]methyl]-1,3-thiazole-4-carboxamide

2-carbamothioyl-5-(2-methylpropyl)-N-[[5-(2-methylpropyl)-2-(1,3-thiazol-2-yl)-1,3-thiazol-4-yl]methyl]-1,3-thiazole-4-carboxamide (PubChem CID 89198108) has the molecular formula C20H25N5OS4 and a molecular weight of 479.72 g/mol. Its IUPAC name is 2-carbamothioyl-5-(2-methylpropyl)-N-[[5-(2-methylpropyl)-2-(1,3-thiazol-2-yl)-1,3-thiazol-4-yl]methyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: 2-carbamothioyl-5-(2-methylpropyl)-N-[[5-(2-methylpropyl)-2-(1,3-thiazol-2-yl)-1,3-thiazol-4-yl]methyl]-1,3-thiazole-4-carboxamide
• PubChem CID: 89198108
• Molecular Formula: C20H25N5OS4
• Molecular Weight: 479.72 g/mol
• Exact Mass: 479.09
• IUPAC Name: 2-carbamothioyl-5-(2-methylpropyl)-N-[[5-(2-methylpropyl)-2-(1,3-thiazol-2-yl)-1,3-thiazol-4-yl]methyl]-1,3-thiazole-4-carboxamide
• SMILES: CC(C)Cc1sc(-c2nccs2)nc1CNC(=O)c1nc(C(N)=S)sc1CC(C)C
• InChI: InChI=1S/C20H25N5OS4/c1-10(2)7-13-12(24-20(29-13)19-22-5-6-28-19)9-23-17(26)15-14(8-11(3)4)30-18(25-15)16(21)27/h5-6,10-11H,7-9H2,1-4H3,(H2,21,27)(H,23,26)
• InChIKey: QWOODUSZGGQZNM-UHFFFAOYSA-N
• XLogP: 4.68
• TPSA: 93.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.72
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-carbamothioyl-5-(2-methylpropyl)-N-[[5-(2-methylpropyl)-2-(1,3-thiazol-2-yl)-1,3-thiazol-4-yl]methyl]-1,3-thiazole-4-carboxamide?

The IUPAC name of 2-carbamothioyl-5-(2-methylpropyl)-N-[[5-(2-methylpropyl)-2-(1,3-thiazol-2-yl)-1,3-thiazol-4-yl]methyl]-1,3-thiazole-4-carboxamide (CID 89198108) is 2-carbamothioyl-5-(2-methylpropyl)-N-[[5-(2-methylpropyl)-2-(1,3-thiazol-2-yl)-1,3-thiazol-4-yl]methyl]-1,3-thiazole-4-carboxamide.

What is the SMILES notation for 2-carbamothioyl-5-(2-methylpropyl)-N-[[5-(2-methylpropyl)-2-(1,3-thiazol-2-yl)-1,3-thiazol-4-yl]methyl]-1,3-thiazole-4-carboxamide?

The canonical SMILES for 2-carbamothioyl-5-(2-methylpropyl)-N-[[5-(2-methylpropyl)-2-(1,3-thiazol-2-yl)-1,3-thiazol-4-yl]methyl]-1,3-thiazole-4-carboxamide is CC(C)Cc1sc(-c2nccs2)nc1CNC(=O)c1nc(C(N)=S)sc1CC(C)C.

What is the InChIKey of 2-carbamothioyl-5-(2-methylpropyl)-N-[[5-(2-methylpropyl)-2-(1,3-thiazol-2-yl)-1,3-thiazol-4-yl]methyl]-1,3-thiazole-4-carboxamide?

The InChIKey is QWOODUSZGGQZNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5OS4/c1-10(2)7-13-12(24-20(29-13)19-22-5-6-28-19)9-23-17(26)15-14(8-11(3)4)30-18(25-15)16(21)27/h5-6,10-11H,7-9H2,1-4H3,(H2,21,27)(H,23,26).

What are the key properties of 2-carbamothioyl-5-(2-methylpropyl)-N-[[5-(2-methylpropyl)-2-(1,3-thiazol-2-yl)-1,3-thiazol-4-yl]methyl]-1,3-thiazole-4-carboxamide?

2-carbamothioyl-5-(2-methylpropyl)-N-[[5-(2-methylpropyl)-2-(1,3-thiazol-2-yl)-1,3-thiazol-4-yl]methyl]-1,3-thiazole-4-carboxamide has a molecular weight of 479.72 g/mol, XLogP of 4.68, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-carbamothioyl-5-(2-methylpropyl)-N-[[5-(2-methylpropyl)-2-(1,3-thiazol-2-yl)-1,3-thiazol-4-yl]methyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 89198108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).