2-carbamothioyl-N-[4-methyl-5-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)-4-pyridinyl]-1,3-thiazol-2-yl]pyrrolidine-1-carboxamide

C19H22F3N5OS2 — CID 171535071

About 2-carbamothioyl-N-[4-methyl-5-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)-4-pyridinyl]-1,3-thiazol-2-yl]pyrrolidine-1-carboxamide

2-carbamothioyl-N-[4-methyl-5-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)-4-pyridinyl]-1,3-thiazol-2-yl]pyrrolidine-1-carboxamide (PubChem CID 171535071) has the molecular formula C19H22F3N5OS2 and a molecular weight of 457.55 g/mol. Its IUPAC name is 2-carbamothioyl-N-[4-methyl-5-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)-4-pyridinyl]-1,3-thiazol-2-yl]pyrrolidine-1-carboxamide.

Molecular Properties

• Compound Name: 2-carbamothioyl-N-[4-methyl-5-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)-4-pyridinyl]-1,3-thiazol-2-yl]pyrrolidine-1-carboxamide
• PubChem CID: 171535071
• Molecular Formula: C19H22F3N5OS2
• Molecular Weight: 457.55 g/mol
• Exact Mass: 457.12
• IUPAC Name: 2-carbamothioyl-N-[4-methyl-5-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)-4-pyridinyl]-1,3-thiazol-2-yl]pyrrolidine-1-carboxamide
• SMILES: Cc1nc(NC(=O)N2CCCC2C(N)=S)sc1-c1ccnc(C(C)(C)C(F)(F)F)c1
• InChI: InChI=1S/C19H22F3N5OS2/c1-10-14(11-6-7-24-13(9-11)18(2,3)19(20,21)22)30-16(25-10)26-17(28)27-8-4-5-12(27)15(23)29/h6-7,9,12H,4-5,8H2,1-3H3,(H2,23,29)(H,25,26,28)
• InChIKey: BYUICOIGPCNYHF-UHFFFAOYSA-N
• XLogP: 4.64
• TPSA: 84.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	457.55
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-carbamothioyl-N-[4-methyl-5-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)-4-pyridinyl]-1,3-thiazol-2-yl]pyrrolidine-1-carboxamide (CID 171535071) is 2-carbamothioyl-N-[4-methyl-5-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)-4-pyridinyl]-1,3-thiazol-2-yl]pyrrolidine-1-carboxamide.

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

The canonical SMILES for 2-carbamothioyl-N-[4-methyl-5-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)-4-pyridinyl]-1,3-thiazol-2-yl]pyrrolidine-1-carboxamide is Cc1nc(NC(=O)N2CCCC2C(N)=S)sc1-c1ccnc(C(C)(C)C(F)(F)F)c1.

What is the InChIKey of 2-carbamothioyl-N-[4-methyl-5-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)-4-pyridinyl]-1,3-thiazol-2-yl]pyrrolidine-1-carboxamide?

The InChIKey is BYUICOIGPCNYHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F3N5OS2/c1-10-14(11-6-7-24-13(9-11)18(2,3)19(20,21)22)30-16(25-10)26-17(28)27-8-4-5-12(27)15(23)29/h6-7,9,12H,4-5,8H2,1-3H3,(H2,23,29)(H,25,26,28).

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

2-carbamothioyl-N-[4-methyl-5-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)-4-pyridinyl]-1,3-thiazol-2-yl]pyrrolidine-1-carboxamide has a molecular weight of 457.55 g/mol, XLogP of 4.64, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-carbamothioyl-N-[4-methyl-5-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)-4-pyridinyl]-1,3-thiazol-2-yl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 171535071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).