1-[bis(azepan-1-yl)-tert-butyl-λ5-phosphanylidene]-3-(3-pyrrolidin-1-ylsulfonylphenyl)thiourea

C27H46N5O2PS2 — CID 4246800

About 1-[bis(azepan-1-yl)-tert-butyl-λ5-phosphanylidene]-3-(3-pyrrolidin-1-ylsulfonylphenyl)thiourea

1-[bis(azepan-1-yl)-tert-butyl-λ5-phosphanylidene]-3-(3-pyrrolidin-1-ylsulfonylphenyl)thiourea (PubChem CID 4246800) has the molecular formula C27H46N5O2PS2 and a molecular weight of 567.81 g/mol. Its IUPAC name is 1-[bis(azepan-1-yl)-tert-butyl-λ5-phosphanylidene]-3-(3-pyrrolidin-1-ylsulfonylphenyl)thiourea.

Molecular Properties

• Compound Name: 1-[bis(azepan-1-yl)-tert-butyl-λ5-phosphanylidene]-3-(3-pyrrolidin-1-ylsulfonylphenyl)thiourea
• PubChem CID: 4246800
• Molecular Formula: C27H46N5O2PS2
• Molecular Weight: 567.81 g/mol
• Exact Mass: 567.28
• IUPAC Name: 1-[bis(azepan-1-yl)-tert-butyl-λ5-phosphanylidene]-3-(3-pyrrolidin-1-ylsulfonylphenyl)thiourea
• SMILES: CC(C)(C)P(=NC(=S)Nc1cccc(S(=O)(=O)N2CCCC2)c1)(N1CCCCCC1)N1CCCCCC1
• InChI: InChI=1S/C27H46N5O2PS2/c1-27(2,3)35(30-17-8-4-5-9-18-30,31-19-10-6-7-11-20-31)29-26(36)28-24-15-14-16-25(23-24)37(33,34)32-21-12-13-22-32/h14-16,23H,4-13,17-22H2,1-3H3,(H,28,36)
• InChIKey: WFBRQBIIBQOZBG-UHFFFAOYSA-N
• XLogP: 6.75
• TPSA: 68.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.81
LogP ≤ 5	6.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[bis(azepan-1-yl)-tert-butyl-λ5-phosphanylidene]-3-(3-pyrrolidin-1-ylsulfonylphenyl)thiourea?

The IUPAC name of 1-[bis(azepan-1-yl)-tert-butyl-λ5-phosphanylidene]-3-(3-pyrrolidin-1-ylsulfonylphenyl)thiourea (CID 4246800) is 1-[bis(azepan-1-yl)-tert-butyl-λ5-phosphanylidene]-3-(3-pyrrolidin-1-ylsulfonylphenyl)thiourea.

What is the SMILES notation for 1-[bis(azepan-1-yl)-tert-butyl-λ5-phosphanylidene]-3-(3-pyrrolidin-1-ylsulfonylphenyl)thiourea?

The canonical SMILES for 1-[bis(azepan-1-yl)-tert-butyl-λ5-phosphanylidene]-3-(3-pyrrolidin-1-ylsulfonylphenyl)thiourea is CC(C)(C)P(=NC(=S)Nc1cccc(S(=O)(=O)N2CCCC2)c1)(N1CCCCCC1)N1CCCCCC1.

What is the InChIKey of 1-[bis(azepan-1-yl)-tert-butyl-λ5-phosphanylidene]-3-(3-pyrrolidin-1-ylsulfonylphenyl)thiourea?

The InChIKey is WFBRQBIIBQOZBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H46N5O2PS2/c1-27(2,3)35(30-17-8-4-5-9-18-30,31-19-10-6-7-11-20-31)29-26(36)28-24-15-14-16-25(23-24)37(33,34)32-21-12-13-22-32/h14-16,23H,4-13,17-22H2,1-3H3,(H,28,36).

What are the key properties of 1-[bis(azepan-1-yl)-tert-butyl-λ5-phosphanylidene]-3-(3-pyrrolidin-1-ylsulfonylphenyl)thiourea?

1-[bis(azepan-1-yl)-tert-butyl-λ5-phosphanylidene]-3-(3-pyrrolidin-1-ylsulfonylphenyl)thiourea has a molecular weight of 567.81 g/mol, XLogP of 6.75, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[bis(azepan-1-yl)-tert-butyl-λ5-phosphanylidene]-3-(3-pyrrolidin-1-ylsulfonylphenyl)thiourea is sourced from PubChem (CID 4246800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).