methyl N-(isoquinolin-1-ylmethylideneamino)carbamodithioate;trichloroiron

C12H11Cl3FeN3S2 — CID 50912503

IUPACmethyl N-(isoquinolin-1-ylmethylideneamino)carbamodithioate;trichloroiron
SMILESCSC(=S)NN=Cc1nccc2ccccc12.Cl[Fe](Cl)Cl
InChIInChI=1S/C12H11N3S2.3ClH.Fe/c1-17-12(16)15-14-8-11-10-5-3-2-4-9(10)6-7-13-11;;;;/h2-8H,1H3,(H,15,16);3*1H;/q;;;;+3/p-3
InChIKeyGATSXKYQSAZUFE-UHFFFAOYSA-K
MW423.58 g/mol
LogP4.87
Rot. Bonds2

About methyl N-(isoquinolin-1-ylmethylideneamino)carbamodithioate;trichloroiron

methyl N-(isoquinolin-1-ylmethylideneamino)carbamodithioate;trichloroiron (PubChem CID 50912503) has the molecular formula C12H11Cl3FeN3S2 and a molecular weight of 423.58 g/mol. Its IUPAC name is methyl N-(isoquinolin-1-ylmethylideneamino)carbamodithioate;trichloroiron.

Molecular Properties

Compound Namemethyl N-(isoquinolin-1-ylmethylideneamino)carbamodithioate;trichloroiron
PubChem CID50912503
Molecular FormulaC12H11Cl3FeN3S2
Molecular Weight423.58 g/mol
Exact Mass421.88
IUPAC Namemethyl N-(isoquinolin-1-ylmethylideneamino)carbamodithioate;trichloroiron
SMILESCSC(=S)NN=Cc1nccc2ccccc12.Cl[Fe](Cl)Cl
InChIInChI=1S/C12H11N3S2.3ClH.Fe/c1-17-12(16)15-14-8-11-10-5-3-2-4-9(10)6-7-13-11;;;;/h2-8H,1H3,(H,15,16);3*1H;/q;;;;+3/p-3
InChIKeyGATSXKYQSAZUFE-UHFFFAOYSA-K
XLogP4.87
TPSA37.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.58
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

dichlorocopper;methyl N-(isoquinolin-1-ylmethylideneamino)carbamodithioate
CID 50910008
bis(methyl N-(pyridin-2-ylmethylideneamino)carbamodithioate);nickel
CID 50911309
copper;bis(methyl N-(benzylideneamino)carbamodithioate)
CID 50910613
copper;methyl N-[(6-methyl-2-pyridinyl)methylideneamino]carbamodithioate
CID 175779142
bis(methyl N-[(6-methyl-2-pyridinyl)methylideneamino]carbamodithioate);zinc
CID 50918126
copper;bis(methyl N-[(6-methyl-2-pyridinyl)methylideneamino]carbamodithioate)
CID 50919597
1-[(E)-(6-fluoroisoquinolin-1-yl)methylideneamino]-3-methylthiourea
CID 154693210
3-[(6-fluoroisoquinolin-1-yl)methylideneamino]-1,1-dimethylthiourea
CID 162661480
CID 58652174
CID 58652174
methyl N-[(E)-(2-propyl-1H-imidazol-5-yl)methylideneamino]carbamodithioate
CID 135697225
hydron;isoquinoline-1-carbaldehyde
CID 174514236
[[5-(trifluoromethyl)isoquinolin-1-yl]methylideneamino]thiourea
CID 3606315

Frequently Asked Questions

What is the IUPAC name of methyl N-(isoquinolin-1-ylmethylideneamino)carbamodithioate;trichloroiron?
The IUPAC name of methyl N-(isoquinolin-1-ylmethylideneamino)carbamodithioate;trichloroiron (CID 50912503) is methyl N-(isoquinolin-1-ylmethylideneamino)carbamodithioate;trichloroiron.
What is the SMILES notation for methyl N-(isoquinolin-1-ylmethylideneamino)carbamodithioate;trichloroiron?
The canonical SMILES for methyl N-(isoquinolin-1-ylmethylideneamino)carbamodithioate;trichloroiron is CSC(=S)NN=Cc1nccc2ccccc12.Cl[Fe](Cl)Cl.
What is the InChIKey of methyl N-(isoquinolin-1-ylmethylideneamino)carbamodithioate;trichloroiron?
The InChIKey is GATSXKYQSAZUFE-UHFFFAOYSA-K. The full InChI is InChI=1S/C12H11N3S2.3ClH.Fe/c1-17-12(16)15-14-8-11-10-5-3-2-4-9(10)6-7-13-11;;;;/h2-8H,1H3,(H,15,16);3*1H;/q;;;;+3/p-3.
What are the key properties of methyl N-(isoquinolin-1-ylmethylideneamino)carbamodithioate;trichloroiron?
methyl N-(isoquinolin-1-ylmethylideneamino)carbamodithioate;trichloroiron has a molecular weight of 423.58 g/mol, XLogP of 4.87, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-(isoquinolin-1-ylmethylideneamino)carbamodithioate;trichloroiron is sourced from PubChem (CID 50912503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).