1-(4-aminoperoxysulfanylphenyl)-3-[8-[bis(pyridin-2-ylmethyl)amino]octyl]thiourea;carbon monoxide;rhenium

C30H36N6O5ReS2 — CID 72836843

IUPAC1-(4-aminoperoxysulfanylphenyl)-3-[8-[bis(pyridin-2-ylmethyl)amino]octyl]thiourea;carbon monoxide;rhenium
SMILESNOOSc1ccc(NC(=S)NCCCCCCCCN(Cc2ccccn2)Cc2ccccn2)cc1.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Re]
InChIInChI=1S/C27H36N6O2S2.3CO.Re/c28-34-35-37-26-15-13-23(14-16-26)32-27(36)31-19-7-3-1-2-4-10-20-33(21-24-11-5-8-17-29-24)22-25-12-6-9-18-30-25;3*1-2;/h5-6,8-9,11-18H,1-4,7,10,19-22,28H2,(H2,31,32,36);;;;
InChIKeyZWZFUHTZPQWYBQ-UHFFFAOYSA-N
MW811.00 g/mol
LogP5.52
Rot. Bonds17

About 1-(4-aminoperoxysulfanylphenyl)-3-[8-[bis(pyridin-2-ylmethyl)amino]octyl]thiourea;carbon monoxide;rhenium

1-(4-aminoperoxysulfanylphenyl)-3-[8-[bis(pyridin-2-ylmethyl)amino]octyl]thiourea;carbon monoxide;rhenium (PubChem CID 72836843) has the molecular formula C30H36N6O5ReS2 and a molecular weight of 811.00 g/mol. Its IUPAC name is 1-(4-aminoperoxysulfanylphenyl)-3-[8-[bis(pyridin-2-ylmethyl)amino]octyl]thiourea;carbon monoxide;rhenium.

Molecular Properties

Compound Name1-(4-aminoperoxysulfanylphenyl)-3-[8-[bis(pyridin-2-ylmethyl)amino]octyl]thiourea;carbon monoxide;rhenium
PubChem CID72836843
Molecular FormulaC30H36N6O5ReS2
Molecular Weight811.00 g/mol
Exact Mass811.17
IUPAC Name1-(4-aminoperoxysulfanylphenyl)-3-[8-[bis(pyridin-2-ylmethyl)amino]octyl]thiourea;carbon monoxide;rhenium
SMILESNOOSc1ccc(NC(=S)NCCCCCCCCN(Cc2ccccn2)Cc2ccccn2)cc1.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Re]
InChIInChI=1S/C27H36N6O2S2.3CO.Re/c28-34-35-37-26-15-13-23(14-16-26)32-27(36)31-19-7-3-1-2-4-10-20-33(21-24-11-5-8-17-29-24)22-25-12-6-9-18-30-25;3*1-2;/h5-6,8-9,11-18H,1-4,7,10,19-22,28H2,(H2,31,32,36);;;;
InChIKeyZWZFUHTZPQWYBQ-UHFFFAOYSA-N
XLogP5.52
TPSA157.26 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500811.00
LogP ≤ 55.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze 1-(4-aminoperoxysulfanylphenyl)-3-[8-[bis(pyridin-2-ylmethyl)amino]octyl]thiourea;carbon monoxide;rhenium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(4-aminoperoxysulfanylphenyl)methyl]-3-[2-[2-[bis(pyridin-2-ylmethyl)amino]ethoxy]ethoxy]propanamide;carbon monoxide;rhenium
CID 162300623
carbon monoxide;1-methyl-2-[[(1-methylimidazol-2-yl)methyl-[10-[[4-(sulfinatoamino)phenyl]carbamothioylamino]decyl]amino]methyl]imidazole;rhenium
CID 162293450
1-[5-(pyridin-2-ylmethylamino)pentyl]-3-(4-sulfamoylphenyl)thiourea
CID 90305616
methyl 6-[bis(pyridin-2-ylmethyl)amino]hexanoate
CID 138976785
1-(4-ethoxyphenyl)-3-(2-pyridin-2-ylethyl)thiourea
CID 8627793
1-phenyl-3-(pyridin-2-ylmethyl)thiourea
CID 737300
3-[bis(pyridin-2-ylmethyl)amino]-N-octadecylpropanamide
CID 10885861
8-[bis(pyridin-2-ylmethyl)amino]octanoic acid
CID 67061848
N-benzyl-N,N',N'-tris(pyridin-2-ylmethyl)propane-1,3-diamine
CID 101205113
1-(11-phenoxyundecyl)-3-pyridin-4-ylthiourea
CID 23296337
2-[[[5-oxo-6-[4-(sulfinoamino)phenyl]hexyl]-(pyridin-2-ylmethyl)amino]methyl]pyridine
CID 162300903
N',N'-bis(pyridin-2-ylmethyl)hexane-1,6-diamine;rhenium;2,2,2-trifluoroacetate
CID 160678360

Frequently Asked Questions

What is the IUPAC name of 1-(4-aminoperoxysulfanylphenyl)-3-[8-[bis(pyridin-2-ylmethyl)amino]octyl]thiourea;carbon monoxide;rhenium?
The IUPAC name of 1-(4-aminoperoxysulfanylphenyl)-3-[8-[bis(pyridin-2-ylmethyl)amino]octyl]thiourea;carbon monoxide;rhenium (CID 72836843) is 1-(4-aminoperoxysulfanylphenyl)-3-[8-[bis(pyridin-2-ylmethyl)amino]octyl]thiourea;carbon monoxide;rhenium.
What is the SMILES notation for 1-(4-aminoperoxysulfanylphenyl)-3-[8-[bis(pyridin-2-ylmethyl)amino]octyl]thiourea;carbon monoxide;rhenium?
The canonical SMILES for 1-(4-aminoperoxysulfanylphenyl)-3-[8-[bis(pyridin-2-ylmethyl)amino]octyl]thiourea;carbon monoxide;rhenium is NOOSc1ccc(NC(=S)NCCCCCCCCN(Cc2ccccn2)Cc2ccccn2)cc1.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Re].
What is the InChIKey of 1-(4-aminoperoxysulfanylphenyl)-3-[8-[bis(pyridin-2-ylmethyl)amino]octyl]thiourea;carbon monoxide;rhenium?
The InChIKey is ZWZFUHTZPQWYBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N6O2S2.3CO.Re/c28-34-35-37-26-15-13-23(14-16-26)32-27(36)31-19-7-3-1-2-4-10-20-33(21-24-11-5-8-17-29-24)22-25-12-6-9-18-30-25;3*1-2;/h5-6,8-9,11-18H,1-4,7,10,19-22,28H2,(H2,31,32,36);;;;.
What are the key properties of 1-(4-aminoperoxysulfanylphenyl)-3-[8-[bis(pyridin-2-ylmethyl)amino]octyl]thiourea;carbon monoxide;rhenium?
1-(4-aminoperoxysulfanylphenyl)-3-[8-[bis(pyridin-2-ylmethyl)amino]octyl]thiourea;carbon monoxide;rhenium has a molecular weight of 811.00 g/mol, XLogP of 5.52, 17 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-aminoperoxysulfanylphenyl)-3-[8-[bis(pyridin-2-ylmethyl)amino]octyl]thiourea;carbon monoxide;rhenium is sourced from PubChem (CID 72836843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).