3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-N-[(4,6-dimethylpyrimidin-2-yl)carbamothioyl]-2,2-dimethylcyclopropane-1-carboxamide

C16H18ClF3N4OS — CID 44567506

About 3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-N-[(4,6-dimethylpyrimidin-2-yl)carbamothioyl]-2,2-dimethylcyclopropane-1-carboxamide

3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-N-[(4,6-dimethylpyrimidin-2-yl)carbamothioyl]-2,2-dimethylcyclopropane-1-carboxamide (PubChem CID 44567506) has the molecular formula C16H18ClF3N4OS and a molecular weight of 406.86 g/mol. Its IUPAC name is 3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-N-[(4,6-dimethylpyrimidin-2-yl)carbamothioyl]-2,2-dimethylcyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: 3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-N-[(4,6-dimethylpyrimidin-2-yl)carbamothioyl]-2,2-dimethylcyclopropane-1-carboxamide
• PubChem CID: 44567506
• Molecular Formula: C16H18ClF3N4OS
• Molecular Weight: 406.86 g/mol
• Exact Mass: 406.08
• IUPAC Name: 3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-N-[(4,6-dimethylpyrimidin-2-yl)carbamothioyl]-2,2-dimethylcyclopropane-1-carboxamide
• SMILES: Cc1cc(C)nc(NC(=S)NC(=O)C2C(/C=C(\Cl)C(F)(F)F)C2(C)C)n1
• InChI: InChI=1S/C16H18ClF3N4OS/c1-7-5-8(2)22-13(21-7)24-14(26)23-12(25)11-9(15(11,3)4)6-10(17)16(18,19)20/h5-6,9,11H,1-4H3,(H2,21,22,23,24,25,26)/b10-6-
• InChIKey: NQAVCWZRMPCFGK-POHAHGRESA-N
• XLogP: 3.86
• TPSA: 66.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	406.86
LogP ≤ 5	3.86
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 3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-N-[(4,6-dimethylpyrimidin-2-yl)carbamothioyl]-2,2-dimethylcyclopropane-1-carboxamide?

The IUPAC name of 3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-N-[(4,6-dimethylpyrimidin-2-yl)carbamothioyl]-2,2-dimethylcyclopropane-1-carboxamide (CID 44567506) is 3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-N-[(4,6-dimethylpyrimidin-2-yl)carbamothioyl]-2,2-dimethylcyclopropane-1-carboxamide.

What is the SMILES notation for 3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-N-[(4,6-dimethylpyrimidin-2-yl)carbamothioyl]-2,2-dimethylcyclopropane-1-carboxamide?

The canonical SMILES for 3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-N-[(4,6-dimethylpyrimidin-2-yl)carbamothioyl]-2,2-dimethylcyclopropane-1-carboxamide is Cc1cc(C)nc(NC(=S)NC(=O)C2C(/C=C(\Cl)C(F)(F)F)C2(C)C)n1.

What is the InChIKey of 3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-N-[(4,6-dimethylpyrimidin-2-yl)carbamothioyl]-2,2-dimethylcyclopropane-1-carboxamide?

The InChIKey is NQAVCWZRMPCFGK-POHAHGRESA-N. The full InChI is InChI=1S/C16H18ClF3N4OS/c1-7-5-8(2)22-13(21-7)24-14(26)23-12(25)11-9(15(11,3)4)6-10(17)16(18,19)20/h5-6,9,11H,1-4H3,(H2,21,22,23,24,25,26)/b10-6-.

What are the key properties of 3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-N-[(4,6-dimethylpyrimidin-2-yl)carbamothioyl]-2,2-dimethylcyclopropane-1-carboxamide?

3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-N-[(4,6-dimethylpyrimidin-2-yl)carbamothioyl]-2,2-dimethylcyclopropane-1-carboxamide has a molecular weight of 406.86 g/mol, XLogP of 3.86, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-N-[(4,6-dimethylpyrimidin-2-yl)carbamothioyl]-2,2-dimethylcyclopropane-1-carboxamide is sourced from PubChem (CID 44567506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).