cobalt;bis(methyl N-(benzhydrylideneamino)carbamodithioate)

C30H28CoN4S4 — CID 50910839

IUPACcobalt;bis(methyl N-(benzhydrylideneamino)carbamodithioate)
SMILESCSC(=S)NN=C(c1ccccc1)c1ccccc1.CSC(=S)NN=C(c1ccccc1)c1ccccc1.[Co]
InChIInChI=1S/2C15H14N2S2.Co/c2*1-19-15(18)17-16-14(12-8-4-2-5-9-12)13-10-6-3-7-11-13;/h2*2-11H,1H3,(H,17,18);
InChIKeyKXNLASOXSSZQPW-UHFFFAOYSA-N
MW631.78 g/mol
LogP7.35
Rot. Bonds6

About cobalt;bis(methyl N-(benzhydrylideneamino)carbamodithioate)

cobalt;bis(methyl N-(benzhydrylideneamino)carbamodithioate) (PubChem CID 50910839) has the molecular formula C30H28CoN4S4 and a molecular weight of 631.78 g/mol. Its IUPAC name is cobalt;bis(methyl N-(benzhydrylideneamino)carbamodithioate).

Molecular Properties

Compound Namecobalt;bis(methyl N-(benzhydrylideneamino)carbamodithioate)
PubChem CID50910839
Molecular FormulaC30H28CoN4S4
Molecular Weight631.78 g/mol
Exact Mass631.05
IUPAC Namecobalt;bis(methyl N-(benzhydrylideneamino)carbamodithioate)
SMILESCSC(=S)NN=C(c1ccccc1)c1ccccc1.CSC(=S)NN=C(c1ccccc1)c1ccccc1.[Co]
InChIInChI=1S/2C15H14N2S2.Co/c2*1-19-15(18)17-16-14(12-8-4-2-5-9-12)13-10-6-3-7-11-13;/h2*2-11H,1H3,(H,17,18);
InChIKeyKXNLASOXSSZQPW-UHFFFAOYSA-N
XLogP7.35
TPSA48.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.78
LogP ≤ 57.35
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

bis(methyl N-(1-phenylethylideneamino)carbamodithioate);palladium
CID 50912150
chlorocopper;methyl N-[[phenyl(pyridin-2-yl)methylidene]amino]carbamodithioate
CID 50910622
1-(benzhydrylideneamino)-3-(4-propan-2-ylphenyl)thiourea
CID 4236190
copper;bis(methyl N-(benzylideneamino)carbamodithioate)
CID 50910613
[[(4-benzoylphenyl)-phenylmethylidene]amino]thiourea
CID 78165247
dichlororhodium;methyl N-(1-pyridin-2-ylethylideneamino)carbamodithioate;hydroxide
CID 50911516
methyl N-aminocarbamodithioate;1-phenylethanone
CID 158438155
N-(benzhydrylideneamino)methanesulfonamide
CID 22613527
1-(benzhydrylideneamino)-3-(2,3-dimethylphenyl)thiourea
CID 7942915
1-[[(2-hydroxyphenyl)-phenylmethylidene]amino]-3-methylthiourea
CID 167530471
methyl N-[1-(1H-pyrrol-2-yl)ethylideneamino]carbamodithioate
CID 4284798
ethane;methyl benzenecarbodithioate
CID 144606812

Frequently Asked Questions

What is the IUPAC name of cobalt;bis(methyl N-(benzhydrylideneamino)carbamodithioate)?
The IUPAC name of cobalt;bis(methyl N-(benzhydrylideneamino)carbamodithioate) (CID 50910839) is cobalt;bis(methyl N-(benzhydrylideneamino)carbamodithioate).
What is the SMILES notation for cobalt;bis(methyl N-(benzhydrylideneamino)carbamodithioate)?
The canonical SMILES for cobalt;bis(methyl N-(benzhydrylideneamino)carbamodithioate) is CSC(=S)NN=C(c1ccccc1)c1ccccc1.CSC(=S)NN=C(c1ccccc1)c1ccccc1.[Co].
What is the InChIKey of cobalt;bis(methyl N-(benzhydrylideneamino)carbamodithioate)?
The InChIKey is KXNLASOXSSZQPW-UHFFFAOYSA-N. The full InChI is InChI=1S/2C15H14N2S2.Co/c2*1-19-15(18)17-16-14(12-8-4-2-5-9-12)13-10-6-3-7-11-13;/h2*2-11H,1H3,(H,17,18);.
What are the key properties of cobalt;bis(methyl N-(benzhydrylideneamino)carbamodithioate)?
cobalt;bis(methyl N-(benzhydrylideneamino)carbamodithioate) has a molecular weight of 631.78 g/mol, XLogP of 7.35, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cobalt;bis(methyl N-(benzhydrylideneamino)carbamodithioate) is sourced from PubChem (CID 50910839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).