bis(methyl N-[(6-methyl-2-pyridinyl)methylideneamino]carbamodithioate);zinc

C18H22N6S4Zn — CID 50918126

IUPACbis(methyl N-[(6-methyl-2-pyridinyl)methylideneamino]carbamodithioate);zinc
SMILESCSC(=S)NN=Cc1cccc(C)n1.CSC(=S)NN=Cc1cccc(C)n1.[Zn]
InChIInChI=1S/2C9H11N3S2.Zn/c2*1-7-4-3-5-8(11-7)6-10-12-9(13)14-2;/h2*3-6H,1-2H3,(H,12,13);
InChIKeyQFEDBBZCRCDTMY-UHFFFAOYSA-N
MW516.07 g/mol
LogP3.92
Rot. Bonds4

About bis(methyl N-[(6-methyl-2-pyridinyl)methylideneamino]carbamodithioate);zinc

bis(methyl N-[(6-methyl-2-pyridinyl)methylideneamino]carbamodithioate);zinc (PubChem CID 50918126) has the molecular formula C18H22N6S4Zn and a molecular weight of 516.07 g/mol. Its IUPAC name is bis(methyl N-[(6-methyl-2-pyridinyl)methylideneamino]carbamodithioate);zinc.

Molecular Properties

Compound Namebis(methyl N-[(6-methyl-2-pyridinyl)methylideneamino]carbamodithioate);zinc
PubChem CID50918126
Molecular FormulaC18H22N6S4Zn
Molecular Weight516.07 g/mol
Exact Mass514.01
IUPAC Namebis(methyl N-[(6-methyl-2-pyridinyl)methylideneamino]carbamodithioate);zinc
SMILESCSC(=S)NN=Cc1cccc(C)n1.CSC(=S)NN=Cc1cccc(C)n1.[Zn]
InChIInChI=1S/2C9H11N3S2.Zn/c2*1-7-4-3-5-8(11-7)6-10-12-9(13)14-2;/h2*3-6H,1-2H3,(H,12,13);
InChIKeyQFEDBBZCRCDTMY-UHFFFAOYSA-N
XLogP3.92
TPSA74.56 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.07
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

copper;methyl N-[(6-methyl-2-pyridinyl)methylideneamino]carbamodithioate
CID 175779142
copper;bis(methyl N-[(6-methyl-2-pyridinyl)methylideneamino]carbamodithioate)
CID 50919597
[(6-methyl-2-pyridinyl)methylideneamino]thiourea
CID 5042042
bis(methyl N-(pyridin-2-ylmethylideneamino)carbamodithioate);nickel
CID 50911309
3-[(6-methyl-2-pyridinyl)methylideneamino]-1,1-dipropylthiourea
CID 3005700
N,N'-bis[(Z)-(6-methyl-2-pyridinyl)methylideneamino]butanediamide
CID 6371795
1-butyl-3-[(6-methyl-2-pyridinyl)methylideneamino]thiourea
CID 3005785
copper 1-butyl-3-[(6-methyl-2-pyridinyl)methylideneamino]thiourea
CID 50911193
copper N-[(6-methyl-2-pyridinyl)methylideneamino]piperidine-1-carbothioamide
CID 50910602
N-[(E)-(6-methyl-2-pyridinyl)methylideneamino]benzamide
CID 14987546
N-[(6-methyl-2-pyridinyl)methylideneamino]butanamide
CID 86152430
2-tert-butylsulfanyl-N-[(Z)-(6-methyl-2-pyridinyl)methylideneamino]acetamide
CID 6078297

Frequently Asked Questions

What is the IUPAC name of bis(methyl N-[(6-methyl-2-pyridinyl)methylideneamino]carbamodithioate);zinc?
The IUPAC name of bis(methyl N-[(6-methyl-2-pyridinyl)methylideneamino]carbamodithioate);zinc (CID 50918126) is bis(methyl N-[(6-methyl-2-pyridinyl)methylideneamino]carbamodithioate);zinc.
What is the SMILES notation for bis(methyl N-[(6-methyl-2-pyridinyl)methylideneamino]carbamodithioate);zinc?
The canonical SMILES for bis(methyl N-[(6-methyl-2-pyridinyl)methylideneamino]carbamodithioate);zinc is CSC(=S)NN=Cc1cccc(C)n1.CSC(=S)NN=Cc1cccc(C)n1.[Zn].
What is the InChIKey of bis(methyl N-[(6-methyl-2-pyridinyl)methylideneamino]carbamodithioate);zinc?
The InChIKey is QFEDBBZCRCDTMY-UHFFFAOYSA-N. The full InChI is InChI=1S/2C9H11N3S2.Zn/c2*1-7-4-3-5-8(11-7)6-10-12-9(13)14-2;/h2*3-6H,1-2H3,(H,12,13);.
What are the key properties of bis(methyl N-[(6-methyl-2-pyridinyl)methylideneamino]carbamodithioate);zinc?
bis(methyl N-[(6-methyl-2-pyridinyl)methylideneamino]carbamodithioate);zinc has a molecular weight of 516.07 g/mol, XLogP of 3.92, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(methyl N-[(6-methyl-2-pyridinyl)methylideneamino]carbamodithioate);zinc is sourced from PubChem (CID 50918126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).