S-(N-acridin-9-yl-N'-propan-2-ylcarbamimidoyl) 2-bromoethanethioate

C19H18BrN3OS — CID 11431948

IUPACS-(N-acridin-9-yl-N'-propan-2-ylcarbamimidoyl) 2-bromoethanethioate
SMILESCC(C)/N=C(/Nc1c2ccccc2nc2ccccc12)SC(=O)CBr
InChIInChI=1S/C19H18BrN3OS/c1-12(2)21-19(25-17(24)11-20)23-18-13-7-3-5-9-15(13)22-16-10-6-4-8-14(16)18/h3-10,12H,11H2,1-2H3,(H,21,22,23)
InChIKeyJSNMXNHHDHZGMQ-UHFFFAOYSA-N
MW416.34 g/mol
LogP5.22
Rot. Bonds3

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

S-(N-acridin-9-yl-N'-propan-2-ylcarbamimidoyl) 2-bromoethanethioate (PubChem CID 11431948) has the molecular formula C19H18BrN3OS and a molecular weight of 416.34 g/mol. Its IUPAC name is S-(N-acridin-9-yl-N'-propan-2-ylcarbamimidoyl) 2-bromoethanethioate.

Molecular Properties

Compound NameS-(N-acridin-9-yl-N'-propan-2-ylcarbamimidoyl) 2-bromoethanethioate
PubChem CID11431948
Molecular FormulaC19H18BrN3OS
Molecular Weight416.34 g/mol
Exact Mass415.04
IUPAC NameS-(N-acridin-9-yl-N'-propan-2-ylcarbamimidoyl) 2-bromoethanethioate
SMILESCC(C)/N=C(/Nc1c2ccccc2nc2ccccc12)SC(=O)CBr
InChIInChI=1S/C19H18BrN3OS/c1-12(2)21-19(25-17(24)11-20)23-18-13-7-3-5-9-15(13)22-16-10-6-4-8-14(16)18/h3-10,12H,11H2,1-2H3,(H,21,22,23)
InChIKeyJSNMXNHHDHZGMQ-UHFFFAOYSA-N
XLogP5.22
TPSA54.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.34
LogP ≤ 55.22
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'-benzylcarbamimidoyl) 2-bromoethanethioate
CID 11387216
(2S,3S)-2-(acridin-9-ylamino)-3-hydroxybutanoic acid
CID 7722645
N-acridin-9-ylbenzamide
CID 40532924
(2S)-2-amino-4-methyl-N-(2-methylquinolin-4-yl)pentanamide
CID 61148862
(2R)-2-(acridin-9-ylamino)-3-phenylpropanoic acid
CID 7723199
[2,3-bis(carboxyamino)quinolin-4-yl]carbamic acid
CID 141043528
methyl N-[2-(acridin-9-ylamino)phenyl]carbamate;hydrochloride
CID 138402094
5-amino-2-methyl-N-(2-methylquinolin-4-yl)pentanamide
CID 104683446
N-(1,2,3,4-tetrahydroacridin-9-yl)pentanamide
CID 14880986
N-[3-(acridin-9-ylamino)-5-(hydroxymethyl)-2-(2-methyl-4-oxopentanoyl)phenyl]-2-methyl-4-oxopentanamide
CID 18962406
4-amino-N-(4-methylpentan-2-yl)quinoline-2-carboxamide
CID 63375215
N-(2-ethyl-3-methylquinolin-4-yl)butanamide
CID 787490

Frequently Asked Questions

What is the IUPAC name of S-(N-acridin-9-yl-N'-propan-2-ylcarbamimidoyl) 2-bromoethanethioate?
The IUPAC name of S-(N-acridin-9-yl-N'-propan-2-ylcarbamimidoyl) 2-bromoethanethioate (CID 11431948) is S-(N-acridin-9-yl-N'-propan-2-ylcarbamimidoyl) 2-bromoethanethioate.
What is the SMILES notation for S-(N-acridin-9-yl-N'-propan-2-ylcarbamimidoyl) 2-bromoethanethioate?
The canonical SMILES for S-(N-acridin-9-yl-N'-propan-2-ylcarbamimidoyl) 2-bromoethanethioate is CC(C)/N=C(/Nc1c2ccccc2nc2ccccc12)SC(=O)CBr.
What is the InChIKey of S-(N-acridin-9-yl-N'-propan-2-ylcarbamimidoyl) 2-bromoethanethioate?
The InChIKey is JSNMXNHHDHZGMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrN3OS/c1-12(2)21-19(25-17(24)11-20)23-18-13-7-3-5-9-15(13)22-16-10-6-4-8-14(16)18/h3-10,12H,11H2,1-2H3,(H,21,22,23).
What are the key properties of S-(N-acridin-9-yl-N'-propan-2-ylcarbamimidoyl) 2-bromoethanethioate?
S-(N-acridin-9-yl-N'-propan-2-ylcarbamimidoyl) 2-bromoethanethioate has a molecular weight of 416.34 g/mol, XLogP of 5.22, 3 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'-propan-2-ylcarbamimidoyl) 2-bromoethanethioate is sourced from PubChem (CID 11431948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).