1-[bis(azepan-1-yl)-tert-butyl-λ5-phosphanylidene]-3-[4-[(2-chlorophenyl)sulfamoyl]phenyl]thiourea

C29H43ClN5O2PS2 — CID 5207775

IUPAC1-[bis(azepan-1-yl)-tert-butyl-λ5-phosphanylidene]-3-[4-[(2-chlorophenyl)sulfamoyl]phenyl]thiourea
SMILESCC(C)(C)P(=NC(=S)Nc1ccc(S(=O)(=O)Nc2ccccc2Cl)cc1)(N1CCCCCC1)N1CCCCCC1
InChIInChI=1S/C29H43ClN5O2PS2/c1-29(2,3)38(34-20-10-4-5-11-21-34,35-22-12-6-7-13-23-35)32-28(39)31-24-16-18-25(19-17-24)40(36,37)33-27-15-9-8-14-26(27)30/h8-9,14-19,33H,4-7,10-13,20-23H2,1-3H3,(H,31,39)
InChIKeyXQJGCVNAZLJSEW-UHFFFAOYSA-N
MW624.26 g/mol
LogP8.42
Rot. Bonds6

About 1-[bis(azepan-1-yl)-tert-butyl-λ5-phosphanylidene]-3-[4-[(2-chlorophenyl)sulfamoyl]phenyl]thiourea

1-[bis(azepan-1-yl)-tert-butyl-λ5-phosphanylidene]-3-[4-[(2-chlorophenyl)sulfamoyl]phenyl]thiourea (PubChem CID 5207775) has the molecular formula C29H43ClN5O2PS2 and a molecular weight of 624.26 g/mol. Its IUPAC name is 1-[bis(azepan-1-yl)-tert-butyl-λ5-phosphanylidene]-3-[4-[(2-chlorophenyl)sulfamoyl]phenyl]thiourea.

Molecular Properties

Compound Name1-[bis(azepan-1-yl)-tert-butyl-λ5-phosphanylidene]-3-[4-[(2-chlorophenyl)sulfamoyl]phenyl]thiourea
PubChem CID5207775
Molecular FormulaC29H43ClN5O2PS2
Molecular Weight624.26 g/mol
Exact Mass623.23
IUPAC Name1-[bis(azepan-1-yl)-tert-butyl-λ5-phosphanylidene]-3-[4-[(2-chlorophenyl)sulfamoyl]phenyl]thiourea
SMILESCC(C)(C)P(=NC(=S)Nc1ccc(S(=O)(=O)Nc2ccccc2Cl)cc1)(N1CCCCCC1)N1CCCCCC1
InChIInChI=1S/C29H43ClN5O2PS2/c1-29(2,3)38(34-20-10-4-5-11-21-34,35-22-12-6-7-13-23-35)32-28(39)31-24-16-18-25(19-17-24)40(36,37)33-27-15-9-8-14-26(27)30/h8-9,14-19,33H,4-7,10-13,20-23H2,1-3H3,(H,31,39)
InChIKeyXQJGCVNAZLJSEW-UHFFFAOYSA-N
XLogP8.42
TPSA77.04 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.26
LogP ≤ 58.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[bis(azepan-1-yl)-tert-butyl-λ5-phosphanylidene]-3-[4-[(2-chlorophenyl)sulfamoyl]phenyl]thiourea?
The IUPAC name of 1-[bis(azepan-1-yl)-tert-butyl-λ5-phosphanylidene]-3-[4-[(2-chlorophenyl)sulfamoyl]phenyl]thiourea (CID 5207775) is 1-[bis(azepan-1-yl)-tert-butyl-λ5-phosphanylidene]-3-[4-[(2-chlorophenyl)sulfamoyl]phenyl]thiourea.
What is the SMILES notation for 1-[bis(azepan-1-yl)-tert-butyl-λ5-phosphanylidene]-3-[4-[(2-chlorophenyl)sulfamoyl]phenyl]thiourea?
The canonical SMILES for 1-[bis(azepan-1-yl)-tert-butyl-λ5-phosphanylidene]-3-[4-[(2-chlorophenyl)sulfamoyl]phenyl]thiourea is CC(C)(C)P(=NC(=S)Nc1ccc(S(=O)(=O)Nc2ccccc2Cl)cc1)(N1CCCCCC1)N1CCCCCC1.
What is the InChIKey of 1-[bis(azepan-1-yl)-tert-butyl-λ5-phosphanylidene]-3-[4-[(2-chlorophenyl)sulfamoyl]phenyl]thiourea?
The InChIKey is XQJGCVNAZLJSEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H43ClN5O2PS2/c1-29(2,3)38(34-20-10-4-5-11-21-34,35-22-12-6-7-13-23-35)32-28(39)31-24-16-18-25(19-17-24)40(36,37)33-27-15-9-8-14-26(27)30/h8-9,14-19,33H,4-7,10-13,20-23H2,1-3H3,(H,31,39).
What are the key properties of 1-[bis(azepan-1-yl)-tert-butyl-λ5-phosphanylidene]-3-[4-[(2-chlorophenyl)sulfamoyl]phenyl]thiourea?
1-[bis(azepan-1-yl)-tert-butyl-λ5-phosphanylidene]-3-[4-[(2-chlorophenyl)sulfamoyl]phenyl]thiourea has a molecular weight of 624.26 g/mol, XLogP of 8.42, 6 rotatable bonds, 2 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-[4-[(2-chlorophenyl)sulfamoyl]phenyl]thiourea is sourced from PubChem (CID 5207775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).