9-[2-[methyl(methylcarbamothioyl)amino]ethylamino]-N-[2-(phenylcarbamoylamino)ethyl]acridine-4-carboxamide;nitric acid

C28H32N8O5S — CID 11714094

IUPAC9-[2-[methyl(methylcarbamothioyl)amino]ethylamino]-N-[2-(phenylcarbamoylamino)ethyl]acridine-4-carboxamide;nitric acid
SMILESCNC(=S)N(C)CCNc1c2ccccc2nc2c(C(=O)NCCNC(=O)Nc3ccccc3)cccc12.O=[N+]([O-])O
InChIInChI=1S/C28H31N7O2S.HNO3/c1-29-28(38)35(2)18-17-30-24-20-11-6-7-14-23(20)34-25-21(24)12-8-13-22(25)26(36)31-15-16-32-27(37)33-19-9-4-3-5-10-19;2-1(3)4/h3-14H,15-18H2,1-2H3,(H,29,38)(H,30,34)(H,31,36)(H2,32,33,37);(H,2,3,4)
InChIKeyHJTMNPCQJIEDTB-UHFFFAOYSA-N
MW592.68 g/mol
LogP3.44
Rot. Bonds9

About 9-[2-[methyl(methylcarbamothioyl)amino]ethylamino]-N-[2-(phenylcarbamoylamino)ethyl]acridine-4-carboxamide;nitric acid

9-[2-[methyl(methylcarbamothioyl)amino]ethylamino]-N-[2-(phenylcarbamoylamino)ethyl]acridine-4-carboxamide;nitric acid (PubChem CID 11714094) has the molecular formula C28H32N8O5S and a molecular weight of 592.68 g/mol. Its IUPAC name is 9-[2-[methyl(methylcarbamothioyl)amino]ethylamino]-N-[2-(phenylcarbamoylamino)ethyl]acridine-4-carboxamide;nitric acid.

Molecular Properties

Compound Name9-[2-[methyl(methylcarbamothioyl)amino]ethylamino]-N-[2-(phenylcarbamoylamino)ethyl]acridine-4-carboxamide;nitric acid
PubChem CID11714094
Molecular FormulaC28H32N8O5S
Molecular Weight592.68 g/mol
Exact Mass592.22
IUPAC Name9-[2-[methyl(methylcarbamothioyl)amino]ethylamino]-N-[2-(phenylcarbamoylamino)ethyl]acridine-4-carboxamide;nitric acid
SMILESCNC(=S)N(C)CCNc1c2ccccc2nc2c(C(=O)NCCNC(=O)Nc3ccccc3)cccc12.O=[N+]([O-])O
InChIInChI=1S/C28H31N7O2S.HNO3/c1-29-28(38)35(2)18-17-30-24-20-11-6-7-14-23(20)34-25-21(24)12-8-13-22(25)26(36)31-15-16-32-27(37)33-19-9-4-3-5-10-19;2-1(3)4/h3-14H,15-18H2,1-2H3,(H,29,38)(H,30,34)(H,31,36)(H2,32,33,37);(H,2,3,4)
InChIKeyHJTMNPCQJIEDTB-UHFFFAOYSA-N
XLogP3.44
TPSA173.79 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.68
LogP ≤ 53.44
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'amino_acridine_A(46)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

2-[[9-[2-[methyl(methylcarbamothioyl)amino]ethylamino]acridine-4-carbonyl]amino]ethyl acetate
CID 11577186
9-[2-(methylamino)ethylamino]-N-[4-(phenylcarbamoylamino)butyl]acridine-4-carboxamide;trihydrochloride
CID 11671576
9-anilino-N-[2-(dimethylamino)ethyl]acridine-4-carboxamide
CID 59765054
[5-[[4-[2-(dimethylamino)ethylcarbamoyl]acridin-9-yl]amino]-2-methylphenyl]carbamic acid
CID 91058936
3-[[4-(2-morpholin-4-ylethylcarbamoyl)acridin-9-yl]amino]propanoic acid
CID 102280735
9-[3-[[4-[bis(2-chloroethyl)amino]phenyl]carbamoylamino]-5-(hydroxymethyl)anilino]-N-methylacridine-4-carboxamide
CID 87746997
9-[[4-[bis(2-chloroethyl)amino]phenyl]carbamoylamino]acridine-4-carboxylic acid
CID 87746196
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
[4-[bis(2-chloroethyl)amino]phenyl] N-[3-[[4-[2-(dimethylamino)ethylcarbamoyl]acridin-9-yl]amino]-4-methylphenyl]carbamate
CID 87745891
N-[2-(dimethylamino)ethyl]-9-[6-(naphthalene-1-carbonylamino)hexylamino]acridine-3-carboxamide
CID 52943836
2-chloro-N-[2-[(3-cyanoquinolin-4-yl)amino]ethyl]benzamide
CID 133316214
N-[2-(acridin-9-ylamino)ethyl]-N-methylpropanimidamide;1,3-diaminopropan-2-ol;platinum(2+);chloride;dinitrate
CID 71509746

Frequently Asked Questions

What is the IUPAC name of 9-[2-[methyl(methylcarbamothioyl)amino]ethylamino]-N-[2-(phenylcarbamoylamino)ethyl]acridine-4-carboxamide;nitric acid?
The IUPAC name of 9-[2-[methyl(methylcarbamothioyl)amino]ethylamino]-N-[2-(phenylcarbamoylamino)ethyl]acridine-4-carboxamide;nitric acid (CID 11714094) is 9-[2-[methyl(methylcarbamothioyl)amino]ethylamino]-N-[2-(phenylcarbamoylamino)ethyl]acridine-4-carboxamide;nitric acid.
What is the SMILES notation for 9-[2-[methyl(methylcarbamothioyl)amino]ethylamino]-N-[2-(phenylcarbamoylamino)ethyl]acridine-4-carboxamide;nitric acid?
The canonical SMILES for 9-[2-[methyl(methylcarbamothioyl)amino]ethylamino]-N-[2-(phenylcarbamoylamino)ethyl]acridine-4-carboxamide;nitric acid is CNC(=S)N(C)CCNc1c2ccccc2nc2c(C(=O)NCCNC(=O)Nc3ccccc3)cccc12.O=[N+]([O-])O.
What is the InChIKey of 9-[2-[methyl(methylcarbamothioyl)amino]ethylamino]-N-[2-(phenylcarbamoylamino)ethyl]acridine-4-carboxamide;nitric acid?
The InChIKey is HJTMNPCQJIEDTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N7O2S.HNO3/c1-29-28(38)35(2)18-17-30-24-20-11-6-7-14-23(20)34-25-21(24)12-8-13-22(25)26(36)31-15-16-32-27(37)33-19-9-4-3-5-10-19;2-1(3)4/h3-14H,15-18H2,1-2H3,(H,29,38)(H,30,34)(H,31,36)(H2,32,33,37);(H,2,3,4).
What are the key properties of 9-[2-[methyl(methylcarbamothioyl)amino]ethylamino]-N-[2-(phenylcarbamoylamino)ethyl]acridine-4-carboxamide;nitric acid?
9-[2-[methyl(methylcarbamothioyl)amino]ethylamino]-N-[2-(phenylcarbamoylamino)ethyl]acridine-4-carboxamide;nitric acid has a molecular weight of 592.68 g/mol, XLogP of 3.44, 9 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2-[methyl(methylcarbamothioyl)amino]ethylamino]-N-[2-(phenylcarbamoylamino)ethyl]acridine-4-carboxamide;nitric acid is sourced from PubChem (CID 11714094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).