6-[(10-benzylacridin-9-ylidene)-(3-methoxysulfanylpropylsulfanyl)methyl]sulfanylhexanehydrazide

C31H37N3O2S3 — CID 163468752

IUPAC6-[(10-benzylacridin-9-ylidene)-(3-methoxysulfanylpropylsulfanyl)methyl]sulfanylhexanehydrazide
SMILESCOSCCCSC(SCCCCCC(=O)NN)=C1c2ccccc2N(Cc2ccccc2)c2ccccc21
InChIInChI=1S/C31H37N3O2S3/c1-36-39-22-12-21-38-31(37-20-11-3-6-19-29(35)33-32)30-25-15-7-9-17-27(25)34(23-24-13-4-2-5-14-24)28-18-10-8-16-26(28)30/h2,4-5,7-10,13-18H,3,6,11-12,19-23,32H2,1H3,(H,33,35)
InChIKeyBUVSZVBUXQGWJH-UHFFFAOYSA-N
MW579.86 g/mol
LogP7.76
Rot. Bonds15

About 6-[(10-benzylacridin-9-ylidene)-(3-methoxysulfanylpropylsulfanyl)methyl]sulfanylhexanehydrazide

6-[(10-benzylacridin-9-ylidene)-(3-methoxysulfanylpropylsulfanyl)methyl]sulfanylhexanehydrazide (PubChem CID 163468752) has the molecular formula C31H37N3O2S3 and a molecular weight of 579.86 g/mol. Its IUPAC name is 6-[(10-benzylacridin-9-ylidene)-(3-methoxysulfanylpropylsulfanyl)methyl]sulfanylhexanehydrazide.

Molecular Properties

Compound Name6-[(10-benzylacridin-9-ylidene)-(3-methoxysulfanylpropylsulfanyl)methyl]sulfanylhexanehydrazide
PubChem CID163468752
Molecular FormulaC31H37N3O2S3
Molecular Weight579.86 g/mol
Exact Mass579.20
IUPAC Name6-[(10-benzylacridin-9-ylidene)-(3-methoxysulfanylpropylsulfanyl)methyl]sulfanylhexanehydrazide
SMILESCOSCCCSC(SCCCCCC(=O)NN)=C1c2ccccc2N(Cc2ccccc2)c2ccccc21
InChIInChI=1S/C31H37N3O2S3/c1-36-39-22-12-21-38-31(37-20-11-3-6-19-29(35)33-32)30-25-15-7-9-17-27(25)34(23-24-13-4-2-5-14-24)28-18-10-8-16-26(28)30/h2,4-5,7-10,13-18H,3,6,11-12,19-23,32H2,1H3,(H,33,35)
InChIKeyBUVSZVBUXQGWJH-UHFFFAOYSA-N
XLogP7.76
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.86
LogP ≤ 57.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[(10-benzylacridin-9-ylidene)-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]sulfanylmethyl]sulfanylpropyl-trimethylazanium;hydrobromide
CID 161259340
N-[3-[(10-benzylacridin-9-ylidene)-butylsulfanylmethyl]sulfanylpropyl]-2,2,2-trifluoroacetamide
CID 59215570
N-[3-[1-(10-benzylacridin-9-ylidene)ethylsulfanyl]propyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide
CID 59215581
3-[1-(10-benzylacridin-9-ylidene)ethylsulfanyl]propan-1-amine
CID 59215574
5-[(3aR,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[3-[(10-benzylacridin-9-ylidene)-[3-[methoxy(methylidene)-λ4-sulfanyl]propylsulfanyl]methyl]sulfanylpropyl]pentanamide
CID 163884086
lithium;3-(10-benzyl-9H-acridine-9-carbothioyl)sulfanylpropane-1-sulfonate;(2,5-dioxopyrrolidin-1-yl) 6-[(10-benzylacridin-9-ylidene)-butylsulfanylmethyl]sulfanylhexanoate;methane
CID 159158034
1-(10-benzylacridin-9-ylidene)ethanethiol
CID 88935762
1-benzyl-3-propan-2-ylideneindol-2-one
CID 86011493
5-(1,3-dioxoisoindol-2-yl)pentanehydrazide
CID 63572994
5-(3-methoxyphenyl)sulfanylpentanehydrazide
CID 63580608
10-benzyl-9-(methylsulfanylmethylidene)acridine
CID 142258120
3-[(10-methylacridin-9-ylidene)-octylsulfanylmethyl]sulfanylpropane-1-sulfonic acid
CID 20769447

Frequently Asked Questions

What is the IUPAC name of 6-[(10-benzylacridin-9-ylidene)-(3-methoxysulfanylpropylsulfanyl)methyl]sulfanylhexanehydrazide?
The IUPAC name of 6-[(10-benzylacridin-9-ylidene)-(3-methoxysulfanylpropylsulfanyl)methyl]sulfanylhexanehydrazide (CID 163468752) is 6-[(10-benzylacridin-9-ylidene)-(3-methoxysulfanylpropylsulfanyl)methyl]sulfanylhexanehydrazide.
What is the SMILES notation for 6-[(10-benzylacridin-9-ylidene)-(3-methoxysulfanylpropylsulfanyl)methyl]sulfanylhexanehydrazide?
The canonical SMILES for 6-[(10-benzylacridin-9-ylidene)-(3-methoxysulfanylpropylsulfanyl)methyl]sulfanylhexanehydrazide is COSCCCSC(SCCCCCC(=O)NN)=C1c2ccccc2N(Cc2ccccc2)c2ccccc21.
What is the InChIKey of 6-[(10-benzylacridin-9-ylidene)-(3-methoxysulfanylpropylsulfanyl)methyl]sulfanylhexanehydrazide?
The InChIKey is BUVSZVBUXQGWJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N3O2S3/c1-36-39-22-12-21-38-31(37-20-11-3-6-19-29(35)33-32)30-25-15-7-9-17-27(25)34(23-24-13-4-2-5-14-24)28-18-10-8-16-26(28)30/h2,4-5,7-10,13-18H,3,6,11-12,19-23,32H2,1H3,(H,33,35).
What are the key properties of 6-[(10-benzylacridin-9-ylidene)-(3-methoxysulfanylpropylsulfanyl)methyl]sulfanylhexanehydrazide?
6-[(10-benzylacridin-9-ylidene)-(3-methoxysulfanylpropylsulfanyl)methyl]sulfanylhexanehydrazide has a molecular weight of 579.86 g/mol, XLogP of 7.76, 15 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(10-benzylacridin-9-ylidene)-(3-methoxysulfanylpropylsulfanyl)methyl]sulfanylhexanehydrazide is sourced from PubChem (CID 163468752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).