copper;butane;N-phenylcarbamodithioate

C11H15CuNS2 — CID 159142762

IUPACcopper;butane;N-phenylcarbamodithioate
SMILESS=C([S-])Nc1ccccc1.[CH2-]CCC.[Cu+2]
InChIInChI=1S/C7H7NS2.C4H9.Cu/c9-7(10)8-6-4-2-1-3-5-6;1-3-4-2;/h1-5H,(H2,8,9,10);1,3-4H2,2H3;/q;-1;+2/p-1
InChIKeyKIHJNXCJHIYGLH-UHFFFAOYSA-M
MW288.93 g/mol
LogP3.55
Rot. Bonds2

About copper;butane;N-phenylcarbamodithioate

copper;butane;N-phenylcarbamodithioate (PubChem CID 159142762) has the molecular formula C11H15CuNS2 and a molecular weight of 288.93 g/mol. Its IUPAC name is copper;butane;N-phenylcarbamodithioate.

Molecular Properties

Compound Namecopper;butane;N-phenylcarbamodithioate
PubChem CID159142762
Molecular FormulaC11H15CuNS2
Molecular Weight288.93 g/mol
Exact Mass287.99
IUPAC Namecopper;butane;N-phenylcarbamodithioate
SMILESS=C([S-])Nc1ccccc1.[CH2-]CCC.[Cu+2]
InChIInChI=1S/C7H7NS2.C4H9.Cu/c9-7(10)8-6-4-2-1-3-5-6;1-3-4-2;/h1-5H,(H2,8,9,10);1,3-4H2,2H3;/q;-1;+2/p-1
InChIKeyKIHJNXCJHIYGLH-UHFFFAOYSA-M
XLogP3.55
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.93
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of copper;butane;N-phenylcarbamodithioate?
The IUPAC name of copper;butane;N-phenylcarbamodithioate (CID 159142762) is copper;butane;N-phenylcarbamodithioate.
What is the SMILES notation for copper;butane;N-phenylcarbamodithioate?
The canonical SMILES for copper;butane;N-phenylcarbamodithioate is S=C([S-])Nc1ccccc1.[CH2-]CCC.[Cu+2].
What is the InChIKey of copper;butane;N-phenylcarbamodithioate?
The InChIKey is KIHJNXCJHIYGLH-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H7NS2.C4H9.Cu/c9-7(10)8-6-4-2-1-3-5-6;1-3-4-2;/h1-5H,(H2,8,9,10);1,3-4H2,2H3;/q;-1;+2/p-1.
What are the key properties of copper;butane;N-phenylcarbamodithioate?
copper;butane;N-phenylcarbamodithioate has a molecular weight of 288.93 g/mol, XLogP of 3.55, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for copper;butane;N-phenylcarbamodithioate is sourced from PubChem (CID 159142762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).