copper;carbamodithioic acid;methanidylbenzene

C15H17CuNS2 — CID 170347539

IUPACcopper;carbamodithioic acid;methanidylbenzene
SMILESNC(=S)S.[CH2-]c1ccccc1.[CH2-]c1ccccc1.[Cu+2]
InChIInChI=1S/2C7H7.CH3NS2.Cu/c2*1-7-5-3-2-4-6-7;2-1(3)4;/h2*2-6H,1H2;(H3,2,3,4);/q2*-1;;+2
InChIKeyNXULJIYTPULZMY-UHFFFAOYSA-N
MW338.99 g/mol
LogP3.89
Rot. Bonds

About copper;carbamodithioic acid;methanidylbenzene

copper;carbamodithioic acid;methanidylbenzene (PubChem CID 170347539) has the molecular formula C15H17CuNS2 and a molecular weight of 338.99 g/mol. Its IUPAC name is copper;carbamodithioic acid;methanidylbenzene.

Molecular Properties

Compound Namecopper;carbamodithioic acid;methanidylbenzene
PubChem CID170347539
Molecular FormulaC15H17CuNS2
Molecular Weight338.99 g/mol
Exact Mass338.01
IUPAC Namecopper;carbamodithioic acid;methanidylbenzene
SMILESNC(=S)S.[CH2-]c1ccccc1.[CH2-]c1ccccc1.[Cu+2]
InChIInChI=1S/2C7H7.CH3NS2.Cu/c2*1-7-5-3-2-4-6-7;2-1(3)4;/h2*2-6H,1H2;(H3,2,3,4);/q2*-1;;+2
InChIKeyNXULJIYTPULZMY-UHFFFAOYSA-N
XLogP3.89
TPSA26.02 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.99
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of copper;carbamodithioic acid;methanidylbenzene?
The IUPAC name of copper;carbamodithioic acid;methanidylbenzene (CID 170347539) is copper;carbamodithioic acid;methanidylbenzene.
What is the SMILES notation for copper;carbamodithioic acid;methanidylbenzene?
The canonical SMILES for copper;carbamodithioic acid;methanidylbenzene is NC(=S)S.[CH2-]c1ccccc1.[CH2-]c1ccccc1.[Cu+2].
What is the InChIKey of copper;carbamodithioic acid;methanidylbenzene?
The InChIKey is NXULJIYTPULZMY-UHFFFAOYSA-N. The full InChI is InChI=1S/2C7H7.CH3NS2.Cu/c2*1-7-5-3-2-4-6-7;2-1(3)4;/h2*2-6H,1H2;(H3,2,3,4);/q2*-1;;+2.
What are the key properties of copper;carbamodithioic acid;methanidylbenzene?
copper;carbamodithioic acid;methanidylbenzene has a molecular weight of 338.99 g/mol, XLogP of 3.89, 0 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for copper;carbamodithioic acid;methanidylbenzene is sourced from PubChem (CID 170347539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).