1-(4-aminoperoxysulfanylphenyl)-3-[10-[bis[(1-methylimidazol-2-yl)methyl]amino]decyl]thiourea;rhenium

C27H42N8O2ReS2 — CID 59408625

IUPAC1-(4-aminoperoxysulfanylphenyl)-3-[10-[bis[(1-methylimidazol-2-yl)methyl]amino]decyl]thiourea;rhenium
SMILESCn1ccnc1CN(CCCCCCCCCCNC(=S)Nc1ccc(SOON)cc1)Cc1nccn1C.[Re]
InChIInChI=1S/C27H42N8O2S2.Re/c1-33-19-16-29-25(33)21-35(22-26-30-17-20-34(26)2)18-10-8-6-4-3-5-7-9-15-31-27(38)32-23-11-13-24(14-12-23)39-37-36-28;/h11-14,16-17,19-20H,3-10,15,18,21-22,28H2,1-2H3,(H2,31,32,38);
InChIKeyYRZFTABBNVCMTB-UHFFFAOYSA-N
MW761.03 g/mol
LogP5.09
Rot. Bonds19

About 1-(4-aminoperoxysulfanylphenyl)-3-[10-[bis[(1-methylimidazol-2-yl)methyl]amino]decyl]thiourea;rhenium

1-(4-aminoperoxysulfanylphenyl)-3-[10-[bis[(1-methylimidazol-2-yl)methyl]amino]decyl]thiourea;rhenium (PubChem CID 59408625) has the molecular formula C27H42N8O2ReS2 and a molecular weight of 761.03 g/mol. Its IUPAC name is 1-(4-aminoperoxysulfanylphenyl)-3-[10-[bis[(1-methylimidazol-2-yl)methyl]amino]decyl]thiourea;rhenium.

Molecular Properties

Compound Name1-(4-aminoperoxysulfanylphenyl)-3-[10-[bis[(1-methylimidazol-2-yl)methyl]amino]decyl]thiourea;rhenium
PubChem CID59408625
Molecular FormulaC27H42N8O2ReS2
Molecular Weight761.03 g/mol
Exact Mass761.24
IUPAC Name1-(4-aminoperoxysulfanylphenyl)-3-[10-[bis[(1-methylimidazol-2-yl)methyl]amino]decyl]thiourea;rhenium
SMILESCn1ccnc1CN(CCCCCCCCCCNC(=S)Nc1ccc(SOON)cc1)Cc1nccn1C.[Re]
InChIInChI=1S/C27H42N8O2S2.Re/c1-33-19-16-29-25(33)21-35(22-26-30-17-20-34(26)2)18-10-8-6-4-3-5-7-9-15-31-27(38)32-23-11-13-24(14-12-23)39-37-36-28;/h11-14,16-17,19-20H,3-10,15,18,21-22,28H2,1-2H3,(H2,31,32,38);
InChIKeyYRZFTABBNVCMTB-UHFFFAOYSA-N
XLogP5.09
TPSA107.42 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500761.03
LogP ≤ 55.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-aminoperoxysulfanylphenyl)-3-[10-[bis[(1-methylimidazol-2-yl)methyl]amino]decyl]thiourea;rhenium?
The IUPAC name of 1-(4-aminoperoxysulfanylphenyl)-3-[10-[bis[(1-methylimidazol-2-yl)methyl]amino]decyl]thiourea;rhenium (CID 59408625) is 1-(4-aminoperoxysulfanylphenyl)-3-[10-[bis[(1-methylimidazol-2-yl)methyl]amino]decyl]thiourea;rhenium.
What is the SMILES notation for 1-(4-aminoperoxysulfanylphenyl)-3-[10-[bis[(1-methylimidazol-2-yl)methyl]amino]decyl]thiourea;rhenium?
The canonical SMILES for 1-(4-aminoperoxysulfanylphenyl)-3-[10-[bis[(1-methylimidazol-2-yl)methyl]amino]decyl]thiourea;rhenium is Cn1ccnc1CN(CCCCCCCCCCNC(=S)Nc1ccc(SOON)cc1)Cc1nccn1C.[Re].
What is the InChIKey of 1-(4-aminoperoxysulfanylphenyl)-3-[10-[bis[(1-methylimidazol-2-yl)methyl]amino]decyl]thiourea;rhenium?
The InChIKey is YRZFTABBNVCMTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H42N8O2S2.Re/c1-33-19-16-29-25(33)21-35(22-26-30-17-20-34(26)2)18-10-8-6-4-3-5-7-9-15-31-27(38)32-23-11-13-24(14-12-23)39-37-36-28;/h11-14,16-17,19-20H,3-10,15,18,21-22,28H2,1-2H3,(H2,31,32,38);.
What are the key properties of 1-(4-aminoperoxysulfanylphenyl)-3-[10-[bis[(1-methylimidazol-2-yl)methyl]amino]decyl]thiourea;rhenium?
1-(4-aminoperoxysulfanylphenyl)-3-[10-[bis[(1-methylimidazol-2-yl)methyl]amino]decyl]thiourea;rhenium has a molecular weight of 761.03 g/mol, XLogP of 5.09, 19 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-aminoperoxysulfanylphenyl)-3-[10-[bis[(1-methylimidazol-2-yl)methyl]amino]decyl]thiourea;rhenium is sourced from PubChem (CID 59408625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).