2-[[9-[2-[methyl(methylcarbamothioyl)amino]ethylamino]acridine-4-carbonyl]amino]ethyl acetate

C23H27N5O3S — CID 11577186

IUPAC2-[[9-[2-[methyl(methylcarbamothioyl)amino]ethylamino]acridine-4-carbonyl]amino]ethyl acetate
SMILESCNC(=S)N(C)CCNc1c2ccccc2nc2c(C(=O)NCCOC(C)=O)cccc12
InChIInChI=1S/C23H27N5O3S/c1-15(29)31-14-12-26-22(30)18-9-6-8-17-20(25-11-13-28(3)23(32)24-2)16-7-4-5-10-19(16)27-21(17)18/h4-10H,11-14H2,1-3H3,(H,24,32)(H,25,27)(H,26,30)
InChIKeyYAWYCJOHRSGFNR-UHFFFAOYSA-N
MW453.57 g/mol
LogP2.53
Rot. Bonds8

About 2-[[9-[2-[methyl(methylcarbamothioyl)amino]ethylamino]acridine-4-carbonyl]amino]ethyl acetate

2-[[9-[2-[methyl(methylcarbamothioyl)amino]ethylamino]acridine-4-carbonyl]amino]ethyl acetate (PubChem CID 11577186) has the molecular formula C23H27N5O3S and a molecular weight of 453.57 g/mol. Its IUPAC name is 2-[[9-[2-[methyl(methylcarbamothioyl)amino]ethylamino]acridine-4-carbonyl]amino]ethyl acetate.

Molecular Properties

Compound Name2-[[9-[2-[methyl(methylcarbamothioyl)amino]ethylamino]acridine-4-carbonyl]amino]ethyl acetate
PubChem CID11577186
Molecular FormulaC23H27N5O3S
Molecular Weight453.57 g/mol
Exact Mass453.18
IUPAC Name2-[[9-[2-[methyl(methylcarbamothioyl)amino]ethylamino]acridine-4-carbonyl]amino]ethyl acetate
SMILESCNC(=S)N(C)CCNc1c2ccccc2nc2c(C(=O)NCCOC(C)=O)cccc12
InChIInChI=1S/C23H27N5O3S/c1-15(29)31-14-12-26-22(30)18-9-6-8-17-20(25-11-13-28(3)23(32)24-2)16-7-4-5-10-19(16)27-21(17)18/h4-10H,11-14H2,1-3H3,(H,24,32)(H,25,27)(H,26,30)
InChIKeyYAWYCJOHRSGFNR-UHFFFAOYSA-N
XLogP2.53
TPSA95.59 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.57
LogP ≤ 52.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'amino_acridine_A(46)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

9-[2-[methyl(methylcarbamothioyl)amino]ethylamino]-N-[2-(phenylcarbamoylamino)ethyl]acridine-4-carboxamide;nitric acid
CID 11714094
9-anilino-N-[2-(dimethylamino)ethyl]acridine-4-carboxamide
CID 59765054
9-[2-(methylamino)ethylamino]-N-[4-(phenylcarbamoylamino)butyl]acridine-4-carboxamide;trihydrochloride
CID 11671576
2-(quinoxaline-5-carbonylamino)ethyl acetate
CID 150834987
3-[[4-(2-morpholin-4-ylethylcarbamoyl)acridin-9-yl]amino]propanoic acid
CID 102280735
9-[5-(4-amino-6-methyl-1,3,5-triazin-2-yl)pentylamino]-N-[2-[bis(2-aminoethyl)amino]ethyl]acridine-4-carboxamide
CID 159614929
[5-[[4-[2-(dimethylamino)ethylcarbamoyl]acridin-9-yl]amino]-2-methylphenyl]carbamic acid
CID 91058936
N-[2-(dimethylamino)ethyl]-9-[6-(naphthalene-1-carbonylamino)hexylamino]acridine-3-carboxamide
CID 52943836
6-(2-chlorophenyl)-N-[2-(dimethylamino)ethyl]phenanthridine-4-carboxamide;hydrochloride
CID 45262948
9-amino-N-[2-(dimethylamino)ethyl]-5-fluoroacridine-4-carboxamide
CID 1818
1-N,2-N-bis(2-methoxyethyl)benzene-1,2-dicarboxamide
CID 4574574
8-(chloromethyl)-N-[3-[3-[[8-(chloromethyl)acridine-4-carbonyl]amino]propyl-methylamino]propyl]acridine-4-carboxamide
CID 54093592

Frequently Asked Questions

What is the IUPAC name of 2-[[9-[2-[methyl(methylcarbamothioyl)amino]ethylamino]acridine-4-carbonyl]amino]ethyl acetate?
The IUPAC name of 2-[[9-[2-[methyl(methylcarbamothioyl)amino]ethylamino]acridine-4-carbonyl]amino]ethyl acetate (CID 11577186) is 2-[[9-[2-[methyl(methylcarbamothioyl)amino]ethylamino]acridine-4-carbonyl]amino]ethyl acetate.
What is the SMILES notation for 2-[[9-[2-[methyl(methylcarbamothioyl)amino]ethylamino]acridine-4-carbonyl]amino]ethyl acetate?
The canonical SMILES for 2-[[9-[2-[methyl(methylcarbamothioyl)amino]ethylamino]acridine-4-carbonyl]amino]ethyl acetate is CNC(=S)N(C)CCNc1c2ccccc2nc2c(C(=O)NCCOC(C)=O)cccc12.
What is the InChIKey of 2-[[9-[2-[methyl(methylcarbamothioyl)amino]ethylamino]acridine-4-carbonyl]amino]ethyl acetate?
The InChIKey is YAWYCJOHRSGFNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O3S/c1-15(29)31-14-12-26-22(30)18-9-6-8-17-20(25-11-13-28(3)23(32)24-2)16-7-4-5-10-19(16)27-21(17)18/h4-10H,11-14H2,1-3H3,(H,24,32)(H,25,27)(H,26,30).
What are the key properties of 2-[[9-[2-[methyl(methylcarbamothioyl)amino]ethylamino]acridine-4-carbonyl]amino]ethyl acetate?
2-[[9-[2-[methyl(methylcarbamothioyl)amino]ethylamino]acridine-4-carbonyl]amino]ethyl acetate has a molecular weight of 453.57 g/mol, XLogP of 2.53, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[9-[2-[methyl(methylcarbamothioyl)amino]ethylamino]acridine-4-carbonyl]amino]ethyl acetate is sourced from PubChem (CID 11577186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).