S-(N-acridin-9-yl-N'-benzylcarbamimidoyl) 2-bromoethanethioate

C23H18BrN3OS — CID 11387216

IUPACS-(N-acridin-9-yl-N'-benzylcarbamimidoyl) 2-bromoethanethioate
SMILESO=C(CBr)S/C(=N\Cc1ccccc1)Nc1c2ccccc2nc2ccccc12
InChIInChI=1S/C23H18BrN3OS/c24-14-21(28)29-23(25-15-16-8-2-1-3-9-16)27-22-17-10-4-6-12-19(17)26-20-13-7-5-11-18(20)22/h1-13H,14-15H2,(H,25,26,27)
InChIKeyCJNDAUAWVWIFKZ-UHFFFAOYSA-N
MW464.39 g/mol
LogP6.01
Rot. Bonds4

About S-(N-acridin-9-yl-N'-benzylcarbamimidoyl) 2-bromoethanethioate

S-(N-acridin-9-yl-N'-benzylcarbamimidoyl) 2-bromoethanethioate (PubChem CID 11387216) has the molecular formula C23H18BrN3OS and a molecular weight of 464.39 g/mol. Its IUPAC name is S-(N-acridin-9-yl-N'-benzylcarbamimidoyl) 2-bromoethanethioate.

Molecular Properties

Compound NameS-(N-acridin-9-yl-N'-benzylcarbamimidoyl) 2-bromoethanethioate
PubChem CID11387216
Molecular FormulaC23H18BrN3OS
Molecular Weight464.39 g/mol
Exact Mass463.04
IUPAC NameS-(N-acridin-9-yl-N'-benzylcarbamimidoyl) 2-bromoethanethioate
SMILESO=C(CBr)S/C(=N\Cc1ccccc1)Nc1c2ccccc2nc2ccccc12
InChIInChI=1S/C23H18BrN3OS/c24-14-21(28)29-23(25-15-16-8-2-1-3-9-16)27-22-17-10-4-6-12-19(17)26-20-13-7-5-11-18(20)22/h1-13H,14-15H2,(H,25,26,27)
InChIKeyCJNDAUAWVWIFKZ-UHFFFAOYSA-N
XLogP6.01
TPSA54.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.39
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'amino_acridine_A(46)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

S-(N-acridin-9-yl-N'-propan-2-ylcarbamimidoyl) 2-bromoethanethioate
CID 11431948
N-acridin-9-ylbenzamide
CID 40532924
(2R)-2-(acridin-9-ylamino)-3-phenylpropanoic acid
CID 7723199
(2S,3S)-2-(acridin-9-ylamino)-3-hydroxybutanoic acid
CID 7722645
[2,3-bis(carboxyamino)quinolin-4-yl]carbamic acid
CID 141043528
N,N'-di(acridin-9-yl)hexadecane-1,16-diamine;dihydrochloride
CID 131881606
2-acridin-9-ylacetic acid
CID 15525099
3-[2-(acridin-9-ylamino)ethylamino]propanoic acid
CID 71513367
tert-butyl N-[4-(acridin-9-ylamino)butyl]carbamate
CID 11291507
N'-acridin-9-yl-N-benzylpropane-1,3-diamine
CID 175018670
N-(1,2,3,4-tetrahydroacridin-9-yl)pentanamide
CID 14880986
methyl N'-benzyl-N-naphthalen-2-ylcarbamimidothioate
CID 134396633

Frequently Asked Questions

What is the IUPAC name of S-(N-acridin-9-yl-N'-benzylcarbamimidoyl) 2-bromoethanethioate?
The IUPAC name of S-(N-acridin-9-yl-N'-benzylcarbamimidoyl) 2-bromoethanethioate (CID 11387216) is S-(N-acridin-9-yl-N'-benzylcarbamimidoyl) 2-bromoethanethioate.
What is the SMILES notation for S-(N-acridin-9-yl-N'-benzylcarbamimidoyl) 2-bromoethanethioate?
The canonical SMILES for S-(N-acridin-9-yl-N'-benzylcarbamimidoyl) 2-bromoethanethioate is O=C(CBr)S/C(=N\Cc1ccccc1)Nc1c2ccccc2nc2ccccc12.
What is the InChIKey of S-(N-acridin-9-yl-N'-benzylcarbamimidoyl) 2-bromoethanethioate?
The InChIKey is CJNDAUAWVWIFKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18BrN3OS/c24-14-21(28)29-23(25-15-16-8-2-1-3-9-16)27-22-17-10-4-6-12-19(17)26-20-13-7-5-11-18(20)22/h1-13H,14-15H2,(H,25,26,27).
What are the key properties of S-(N-acridin-9-yl-N'-benzylcarbamimidoyl) 2-bromoethanethioate?
S-(N-acridin-9-yl-N'-benzylcarbamimidoyl) 2-bromoethanethioate has a molecular weight of 464.39 g/mol, XLogP of 6.01, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-(N-acridin-9-yl-N'-benzylcarbamimidoyl) 2-bromoethanethioate is sourced from PubChem (CID 11387216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).