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

C12H11Cl2CuN3S2 — CID 50910008

IUPACdichlorocopper;methyl N-(isoquinolin-1-ylmethylideneamino)carbamodithioate
SMILESCSC(=S)NN=Cc1nccc2ccccc12.Cl[Cu]Cl
InChIInChI=1S/C12H11N3S2.2ClH.Cu/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);2*1H;/q;;;+2/p-2
InChIKeyXFNPKLFOPOVYQU-UHFFFAOYSA-L
MW395.83 g/mol
LogP4.18
Rot. Bonds2

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

dichlorocopper;methyl N-(isoquinolin-1-ylmethylideneamino)carbamodithioate (PubChem CID 50910008) has the molecular formula C12H11Cl2CuN3S2 and a molecular weight of 395.83 g/mol. Its IUPAC name is dichlorocopper;methyl N-(isoquinolin-1-ylmethylideneamino)carbamodithioate.

Molecular Properties

Compound Namedichlorocopper;methyl N-(isoquinolin-1-ylmethylideneamino)carbamodithioate
PubChem CID50910008
Molecular FormulaC12H11Cl2CuN3S2
Molecular Weight395.83 g/mol
Exact Mass393.91
IUPAC Namedichlorocopper;methyl N-(isoquinolin-1-ylmethylideneamino)carbamodithioate
SMILESCSC(=S)NN=Cc1nccc2ccccc12.Cl[Cu]Cl
InChIInChI=1S/C12H11N3S2.2ClH.Cu/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);2*1H;/q;;;+2/p-2
InChIKeyXFNPKLFOPOVYQU-UHFFFAOYSA-L
XLogP4.18
TPSA37.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.83
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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

methyl N-(isoquinolin-1-ylmethylideneamino)carbamodithioate;trichloroiron
CID 50912503
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
[[5-(trifluoromethyl)isoquinolin-1-yl]methylideneamino]thiourea
CID 3606315
3-[(Z)-(4-fluoroisoquinolin-1-yl)methylideneamino]-1,1-dimethylthiourea
CID 154693229
3-[(4-fluoroisoquinolin-1-yl)methylideneamino]-1,1-dimethylthiourea
CID 162669012

Frequently Asked Questions

What is the IUPAC name of dichlorocopper;methyl N-(isoquinolin-1-ylmethylideneamino)carbamodithioate?
The IUPAC name of dichlorocopper;methyl N-(isoquinolin-1-ylmethylideneamino)carbamodithioate (CID 50910008) is dichlorocopper;methyl N-(isoquinolin-1-ylmethylideneamino)carbamodithioate.
What is the SMILES notation for dichlorocopper;methyl N-(isoquinolin-1-ylmethylideneamino)carbamodithioate?
The canonical SMILES for dichlorocopper;methyl N-(isoquinolin-1-ylmethylideneamino)carbamodithioate is CSC(=S)NN=Cc1nccc2ccccc12.Cl[Cu]Cl.
What is the InChIKey of dichlorocopper;methyl N-(isoquinolin-1-ylmethylideneamino)carbamodithioate?
The InChIKey is XFNPKLFOPOVYQU-UHFFFAOYSA-L. The full InChI is InChI=1S/C12H11N3S2.2ClH.Cu/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);2*1H;/q;;;+2/p-2.
What are the key properties of dichlorocopper;methyl N-(isoquinolin-1-ylmethylideneamino)carbamodithioate?
dichlorocopper;methyl N-(isoquinolin-1-ylmethylideneamino)carbamodithioate has a molecular weight of 395.83 g/mol, XLogP of 4.18, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dichlorocopper;methyl N-(isoquinolin-1-ylmethylideneamino)carbamodithioate is sourced from PubChem (CID 50910008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).