9-bromo-6,7-dichloro-3,4-dihydro-1H-pyrazino[1,2-a]indole-2-carbothiohydrazide

C12H11BrCl2N4S — CID 170427752

IUPAC9-bromo-6,7-dichloro-3,4-dihydro-1H-pyrazino[1,2-a]indole-2-carbothiohydrazide
SMILESNNC(=S)N1CCn2c(cc3c(Br)cc(Cl)c(Cl)c32)C1
InChIInChI=1S/C12H11BrCl2N4S/c13-8-4-9(14)10(15)11-7(8)3-6-5-18(12(20)17-16)1-2-19(6)11/h3-4H,1-2,5,16H2,(H,17,20)
InChIKeyZUZSTNZFNCCAGH-UHFFFAOYSA-N
MW394.13 g/mol
LogP3.27
Rot. Bonds

About 9-bromo-6,7-dichloro-3,4-dihydro-1H-pyrazino[1,2-a]indole-2-carbothiohydrazide

9-bromo-6,7-dichloro-3,4-dihydro-1H-pyrazino[1,2-a]indole-2-carbothiohydrazide (PubChem CID 170427752) has the molecular formula C12H11BrCl2N4S and a molecular weight of 394.13 g/mol. Its IUPAC name is 9-bromo-6,7-dichloro-3,4-dihydro-1H-pyrazino[1,2-a]indole-2-carbothiohydrazide.

Molecular Properties

Compound Name9-bromo-6,7-dichloro-3,4-dihydro-1H-pyrazino[1,2-a]indole-2-carbothiohydrazide
PubChem CID170427752
Molecular FormulaC12H11BrCl2N4S
Molecular Weight394.13 g/mol
Exact Mass391.93
IUPAC Name9-bromo-6,7-dichloro-3,4-dihydro-1H-pyrazino[1,2-a]indole-2-carbothiohydrazide
SMILESNNC(=S)N1CCn2c(cc3c(Br)cc(Cl)c(Cl)c32)C1
InChIInChI=1S/C12H11BrCl2N4S/c13-8-4-9(14)10(15)11-7(8)3-6-5-18(12(20)17-16)1-2-19(6)11/h3-4H,1-2,5,16H2,(H,17,20)
InChIKeyZUZSTNZFNCCAGH-UHFFFAOYSA-N
XLogP3.27
TPSA46.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.13
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-bromo-6,7-dichloro-3,4-dihydro-1H-pyrazino[1,2-a]indole-2-carbothiohydrazide?
The IUPAC name of 9-bromo-6,7-dichloro-3,4-dihydro-1H-pyrazino[1,2-a]indole-2-carbothiohydrazide (CID 170427752) is 9-bromo-6,7-dichloro-3,4-dihydro-1H-pyrazino[1,2-a]indole-2-carbothiohydrazide.
What is the SMILES notation for 9-bromo-6,7-dichloro-3,4-dihydro-1H-pyrazino[1,2-a]indole-2-carbothiohydrazide?
The canonical SMILES for 9-bromo-6,7-dichloro-3,4-dihydro-1H-pyrazino[1,2-a]indole-2-carbothiohydrazide is NNC(=S)N1CCn2c(cc3c(Br)cc(Cl)c(Cl)c32)C1.
What is the InChIKey of 9-bromo-6,7-dichloro-3,4-dihydro-1H-pyrazino[1,2-a]indole-2-carbothiohydrazide?
The InChIKey is ZUZSTNZFNCCAGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrCl2N4S/c13-8-4-9(14)10(15)11-7(8)3-6-5-18(12(20)17-16)1-2-19(6)11/h3-4H,1-2,5,16H2,(H,17,20).
What are the key properties of 9-bromo-6,7-dichloro-3,4-dihydro-1H-pyrazino[1,2-a]indole-2-carbothiohydrazide?
9-bromo-6,7-dichloro-3,4-dihydro-1H-pyrazino[1,2-a]indole-2-carbothiohydrazide has a molecular weight of 394.13 g/mol, XLogP of 3.27, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-bromo-6,7-dichloro-3,4-dihydro-1H-pyrazino[1,2-a]indole-2-carbothiohydrazide is sourced from PubChem (CID 170427752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).