9H-fluoren-9-ylmethyl N-[3-[4-(carbamothioylamino)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate

C31H34BN3O4S — CID 170811571

About 9H-fluoren-9-ylmethyl N-[3-[4-(carbamothioylamino)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate

9H-fluoren-9-ylmethyl N-[3-[4-(carbamothioylamino)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate (PubChem CID 170811571) has the molecular formula C31H34BN3O4S and a molecular weight of 555.51 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[3-[4-(carbamothioylamino)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate.

Molecular Properties

• Compound Name: 9H-fluoren-9-ylmethyl N-[3-[4-(carbamothioylamino)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
• PubChem CID: 170811571
• Molecular Formula: C31H34BN3O4S
• Molecular Weight: 555.51 g/mol
• Exact Mass: 555.24
• IUPAC Name: 9H-fluoren-9-ylmethyl N-[3-[4-(carbamothioylamino)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
• SMILES: CC1(C)OB(C(=Cc2ccc(NC(N)=S)cc2)CNC(=O)OCC2c3ccccc3-c3ccccc32)OC1(C)C
• InChI: InChI=1S/C31H34BN3O4S/c1-30(2)31(3,4)39-32(38-30)21(17-20-13-15-22(16-14-20)35-28(33)40)18-34-29(36)37-19-27-25-11-7-5-9-23(25)24-10-6-8-12-26(24)27/h5-17,27H,18-19H2,1-4H3,(H,34,36)(H3,33,35,40)
• InChIKey: SICYTGPIOAEYOJ-UHFFFAOYSA-N
• XLogP: 5.90
• TPSA: 94.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.51
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[3-[4-(carbamothioylamino)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate?

The IUPAC name of 9H-fluoren-9-ylmethyl N-[3-[4-(carbamothioylamino)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate (CID 170811571) is 9H-fluoren-9-ylmethyl N-[3-[4-(carbamothioylamino)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate.

What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[3-[4-(carbamothioylamino)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate?

The canonical SMILES for 9H-fluoren-9-ylmethyl N-[3-[4-(carbamothioylamino)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate is CC1(C)OB(C(=Cc2ccc(NC(N)=S)cc2)CNC(=O)OCC2c3ccccc3-c3ccccc32)OC1(C)C.

What is the InChIKey of 9H-fluoren-9-ylmethyl N-[3-[4-(carbamothioylamino)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate?

The InChIKey is SICYTGPIOAEYOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34BN3O4S/c1-30(2)31(3,4)39-32(38-30)21(17-20-13-15-22(16-14-20)35-28(33)40)18-34-29(36)37-19-27-25-11-7-5-9-23(25)24-10-6-8-12-26(24)27/h5-17,27H,18-19H2,1-4H3,(H,34,36)(H3,33,35,40).

What are the key properties of 9H-fluoren-9-ylmethyl N-[3-[4-(carbamothioylamino)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate?

9H-fluoren-9-ylmethyl N-[3-[4-(carbamothioylamino)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate has a molecular weight of 555.51 g/mol, XLogP of 5.90, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9H-fluoren-9-ylmethyl N-[3-[4-(carbamothioylamino)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate is sourced from PubChem (CID 170811571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).