N,N-bis(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononyl)carbamothioyl chloride

C19H12ClF26NS — CID 102384011

About N,N-bis(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononyl)carbamothioyl chloride

N,N-bis(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononyl)carbamothioyl chloride (PubChem CID 102384011) has the molecular formula C19H12ClF26NS and a molecular weight of 815.78 g/mol. Its IUPAC name is N,N-bis(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononyl)carbamothioyl chloride.

Molecular Properties

• Compound Name: N,N-bis(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononyl)carbamothioyl chloride
• PubChem CID: 102384011
• Molecular Formula: C19H12ClF26NS
• Molecular Weight: 815.78 g/mol
• Exact Mass: 815.00
• IUPAC Name: N,N-bis(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononyl)carbamothioyl chloride
• SMILES: FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCCN(CCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=S)Cl
• InChI: InChI=1S/C19H12ClF26NS/c20-7(48)47(5-1-3-8(21,22)10(25,26)12(29,30)14(33,34)16(37,38)18(41,42)43)6-2-4-9(23,24)11(27,28)13(31,32)15(35,36)17(39,40)19(44,45)46/h1-6H2
• InChIKey: MJFWKMJVEBOGRL-UHFFFAOYSA-N
• XLogP: 10.85
• TPSA: 3.24 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 16
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	815.78
LogP ≤ 5	10.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N,N-bis(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononyl)carbamothioyl chloride?

The IUPAC name of N,N-bis(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononyl)carbamothioyl chloride (CID 102384011) is N,N-bis(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononyl)carbamothioyl chloride.

What is the SMILES notation for N,N-bis(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononyl)carbamothioyl chloride?

The canonical SMILES for N,N-bis(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononyl)carbamothioyl chloride is FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCCN(CCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=S)Cl.

What is the InChIKey of N,N-bis(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononyl)carbamothioyl chloride?

The InChIKey is MJFWKMJVEBOGRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12ClF26NS/c20-7(48)47(5-1-3-8(21,22)10(25,26)12(29,30)14(33,34)16(37,38)18(41,42)43)6-2-4-9(23,24)11(27,28)13(31,32)15(35,36)17(39,40)19(44,45)46/h1-6H2.

What are the key properties of N,N-bis(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononyl)carbamothioyl chloride?

N,N-bis(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononyl)carbamothioyl chloride has a molecular weight of 815.78 g/mol, XLogP of 10.85, 16 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-bis(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononyl)carbamothioyl chloride is sourced from PubChem (CID 102384011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).