bis(N-benzyl-N-propan-2-ylcarbamodithioate);cobalt(2+)

C22H28CoN2S4 — CID 172834720

IUPACbis(N-benzyl-N-propan-2-ylcarbamodithioate);cobalt(2+)
SMILESCC(C)N(Cc1ccccc1)C(=S)[S-].CC(C)N(Cc1ccccc1)C(=S)[S-].[Co+2]
InChIInChI=1S/2C11H15NS2.Co/c2*1-9(2)12(11(13)14)8-10-6-4-3-5-7-10;/h2*3-7,9H,8H2,1-2H3,(H,13,14);/q;;+2/p-2
InChIKeyVZNZKBXPEAWLER-UHFFFAOYSA-L
MW507.68 g/mol
LogP5.46
Rot. Bonds6

About bis(N-benzyl-N-propan-2-ylcarbamodithioate);cobalt(2+)

bis(N-benzyl-N-propan-2-ylcarbamodithioate);cobalt(2+) (PubChem CID 172834720) has the molecular formula C22H28CoN2S4 and a molecular weight of 507.68 g/mol. Its IUPAC name is bis(N-benzyl-N-propan-2-ylcarbamodithioate);cobalt(2+).

Molecular Properties

Compound Namebis(N-benzyl-N-propan-2-ylcarbamodithioate);cobalt(2+)
PubChem CID172834720
Molecular FormulaC22H28CoN2S4
Molecular Weight507.68 g/mol
Exact Mass507.05
IUPAC Namebis(N-benzyl-N-propan-2-ylcarbamodithioate);cobalt(2+)
SMILESCC(C)N(Cc1ccccc1)C(=S)[S-].CC(C)N(Cc1ccccc1)C(=S)[S-].[Co+2]
InChIInChI=1S/2C11H15NS2.Co/c2*1-9(2)12(11(13)14)8-10-6-4-3-5-7-10;/h2*3-7,9H,8H2,1-2H3,(H,13,14);/q;;+2/p-2
InChIKeyVZNZKBXPEAWLER-UHFFFAOYSA-L
XLogP5.46
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.68
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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(2S)-2-amino-N-benzyl-3-methyl-N-propan-2-ylbutanamide
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N-benzyl-2-methoxy-N-propan-2-ylpropanamide
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1-benzyl-3-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-1-propan-2-ylthiourea
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Frequently Asked Questions

What is the IUPAC name of bis(N-benzyl-N-propan-2-ylcarbamodithioate);cobalt(2+)?
The IUPAC name of bis(N-benzyl-N-propan-2-ylcarbamodithioate);cobalt(2+) (CID 172834720) is bis(N-benzyl-N-propan-2-ylcarbamodithioate);cobalt(2+).
What is the SMILES notation for bis(N-benzyl-N-propan-2-ylcarbamodithioate);cobalt(2+)?
The canonical SMILES for bis(N-benzyl-N-propan-2-ylcarbamodithioate);cobalt(2+) is CC(C)N(Cc1ccccc1)C(=S)[S-].CC(C)N(Cc1ccccc1)C(=S)[S-].[Co+2].
What is the InChIKey of bis(N-benzyl-N-propan-2-ylcarbamodithioate);cobalt(2+)?
The InChIKey is VZNZKBXPEAWLER-UHFFFAOYSA-L. The full InChI is InChI=1S/2C11H15NS2.Co/c2*1-9(2)12(11(13)14)8-10-6-4-3-5-7-10;/h2*3-7,9H,8H2,1-2H3,(H,13,14);/q;;+2/p-2.
What are the key properties of bis(N-benzyl-N-propan-2-ylcarbamodithioate);cobalt(2+)?
bis(N-benzyl-N-propan-2-ylcarbamodithioate);cobalt(2+) has a molecular weight of 507.68 g/mol, XLogP of 5.46, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(N-benzyl-N-propan-2-ylcarbamodithioate);cobalt(2+) is sourced from PubChem (CID 172834720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).