copper;bis(methyl N-(benzylideneamino)carbamodithioate)

C18H20CuN4S4 — CID 50910613

IUPACcopper;bis(methyl N-(benzylideneamino)carbamodithioate)
SMILESCSC(=S)NN=Cc1ccccc1.CSC(=S)NN=Cc1ccccc1.[Cu]
InChIInChI=1S/2C9H10N2S2.Cu/c2*1-13-9(12)11-10-7-8-5-3-2-4-6-8;/h2*2-7H,1H3,(H,11,12);
InChIKeyHTZLWPHEMBCLGS-UHFFFAOYSA-N
MW484.20 g/mol
LogP4.51
Rot. Bonds4

About copper;bis(methyl N-(benzylideneamino)carbamodithioate)

copper;bis(methyl N-(benzylideneamino)carbamodithioate) (PubChem CID 50910613) has the molecular formula C18H20CuN4S4 and a molecular weight of 484.20 g/mol. Its IUPAC name is copper;bis(methyl N-(benzylideneamino)carbamodithioate).

Molecular Properties

Compound Namecopper;bis(methyl N-(benzylideneamino)carbamodithioate)
PubChem CID50910613
Molecular FormulaC18H20CuN4S4
Molecular Weight484.20 g/mol
Exact Mass482.99
IUPAC Namecopper;bis(methyl N-(benzylideneamino)carbamodithioate)
SMILESCSC(=S)NN=Cc1ccccc1.CSC(=S)NN=Cc1ccccc1.[Cu]
InChIInChI=1S/2C9H10N2S2.Cu/c2*1-13-9(12)11-10-7-8-5-3-2-4-6-8;/h2*2-7H,1H3,(H,11,12);
InChIKeyHTZLWPHEMBCLGS-UHFFFAOYSA-N
XLogP4.51
TPSA48.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.20
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

3-[(E)-benzylideneamino]-1,1-dimethylthiourea
CID 13297422
copper;methyl N-[(6-methyl-2-pyridinyl)methylideneamino]carbamodithioate
CID 175779142
bis(methyl N-(pyridin-2-ylmethylideneamino)carbamodithioate);nickel
CID 50911309
copper;bis(methyl N-[(6-methyl-2-pyridinyl)methylideneamino]carbamodithioate)
CID 50919597
1-[(E)-benzylideneamino]-3-hydroxythiourea
CID 16729007
methyl N-[(E)-furan-2-ylmethylideneamino]carbamodithioate
CID 6185558
1-amino-3-[(Z)-benzylideneamino]thiourea
CID 6082956
[(E)-benzylideneamino]thiourea;ethane;ethane;tungsten
CID 172958420
methyl N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]carbamodithioate
CID 163408586
bis(methyl N-[(6-methyl-2-pyridinyl)methylideneamino]carbamodithioate);zinc
CID 50918126
(2,5-dioxopyrrolidin-1-yl)methyl N-[(E)-benzylideneamino]carbamodithioate
CID 171975842
benzyl N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]carbamodithioate
CID 15849756

Frequently Asked Questions

What is the IUPAC name of copper;bis(methyl N-(benzylideneamino)carbamodithioate)?
The IUPAC name of copper;bis(methyl N-(benzylideneamino)carbamodithioate) (CID 50910613) is copper;bis(methyl N-(benzylideneamino)carbamodithioate).
What is the SMILES notation for copper;bis(methyl N-(benzylideneamino)carbamodithioate)?
The canonical SMILES for copper;bis(methyl N-(benzylideneamino)carbamodithioate) is CSC(=S)NN=Cc1ccccc1.CSC(=S)NN=Cc1ccccc1.[Cu].
What is the InChIKey of copper;bis(methyl N-(benzylideneamino)carbamodithioate)?
The InChIKey is HTZLWPHEMBCLGS-UHFFFAOYSA-N. The full InChI is InChI=1S/2C9H10N2S2.Cu/c2*1-13-9(12)11-10-7-8-5-3-2-4-6-8;/h2*2-7H,1H3,(H,11,12);.
What are the key properties of copper;bis(methyl N-(benzylideneamino)carbamodithioate)?
copper;bis(methyl N-(benzylideneamino)carbamodithioate) has a molecular weight of 484.20 g/mol, XLogP of 4.51, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for copper;bis(methyl N-(benzylideneamino)carbamodithioate) is sourced from PubChem (CID 50910613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).