zinc bis(N-(2,3-dibutylphenyl)carbamodithioate)

C30H44N2S4Zn — CID 87178980

IUPACzinc bis(N-(2,3-dibutylphenyl)carbamodithioate)
SMILESCCCCc1cccc(NC(=S)[S-])c1CCCC.CCCCc1cccc(NC(=S)[S-])c1CCCC.[Zn+2]
InChIInChI=1S/2C15H23NS2.Zn/c2*1-3-5-8-12-9-7-11-14(16-15(17)18)13(12)10-6-4-2;/h2*7,9,11H,3-6,8,10H2,1-2H3,(H2,16,17,18);/q;;+2/p-2
InChIKeyUEYDMDNDAWNRSD-UHFFFAOYSA-L
MW626.35 g/mol
LogP9.23
Rot. Bonds14

About zinc bis(N-(2,3-dibutylphenyl)carbamodithioate)

zinc bis(N-(2,3-dibutylphenyl)carbamodithioate) (PubChem CID 87178980) has the molecular formula C30H44N2S4Zn and a molecular weight of 626.35 g/mol. Its IUPAC name is zinc bis(N-(2,3-dibutylphenyl)carbamodithioate).

Molecular Properties

Compound Namezinc bis(N-(2,3-dibutylphenyl)carbamodithioate)
PubChem CID87178980
Molecular FormulaC30H44N2S4Zn
Molecular Weight626.35 g/mol
Exact Mass624.17
IUPAC Namezinc bis(N-(2,3-dibutylphenyl)carbamodithioate)
SMILESCCCCc1cccc(NC(=S)[S-])c1CCCC.CCCCc1cccc(NC(=S)[S-])c1CCCC.[Zn+2]
InChIInChI=1S/2C15H23NS2.Zn/c2*1-3-5-8-12-9-7-11-14(16-15(17)18)13(12)10-6-4-2;/h2*7,9,11H,3-6,8,10H2,1-2H3,(H2,16,17,18);/q;;+2/p-2
InChIKeyUEYDMDNDAWNRSD-UHFFFAOYSA-L
XLogP9.23
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.35
LogP ≤ 59.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

zinc bis(N-(2,3-dihexadecylphenyl)carbamodithioate)
CID 87179216
zinc bis(N-(2-butylphenyl)carbamodithioate)
CID 87339212
zinc;N-(2,3-dibutylphenyl)carbamothioate;carbamothioate
CID 87178982
(2,3-didodecylphenyl)carbamic acid
CID 151626949
(2,3-dihexylphenyl)carbamic acid
CID 67251451
[2,3-di(nonyl)phenyl]carbamothioic S-acid
CID 87179093
(2,3-dihexylphenyl)carbamothioic S-acid
CID 87178909
[2,3-di(nonyl)phenyl]urea
CID 175243703
trizinc;bis((2,3-dipropylphenyl)carbamodithioic acid);disulfide
CID 173085467
N-[2,3-di(nonyl)phenyl]-2,3-di(nonyl)aniline
CID 89444406
1,2,3-tributylbenzene;hydrate
CID 172716323
N-(2-butyl-3-ethylphenyl)butanamide
CID 71106739

Frequently Asked Questions

What is the IUPAC name of zinc bis(N-(2,3-dibutylphenyl)carbamodithioate)?
The IUPAC name of zinc bis(N-(2,3-dibutylphenyl)carbamodithioate) (CID 87178980) is zinc bis(N-(2,3-dibutylphenyl)carbamodithioate).
What is the SMILES notation for zinc bis(N-(2,3-dibutylphenyl)carbamodithioate)?
The canonical SMILES for zinc bis(N-(2,3-dibutylphenyl)carbamodithioate) is CCCCc1cccc(NC(=S)[S-])c1CCCC.CCCCc1cccc(NC(=S)[S-])c1CCCC.[Zn+2].
What is the InChIKey of zinc bis(N-(2,3-dibutylphenyl)carbamodithioate)?
The InChIKey is UEYDMDNDAWNRSD-UHFFFAOYSA-L. The full InChI is InChI=1S/2C15H23NS2.Zn/c2*1-3-5-8-12-9-7-11-14(16-15(17)18)13(12)10-6-4-2;/h2*7,9,11H,3-6,8,10H2,1-2H3,(H2,16,17,18);/q;;+2/p-2.
What are the key properties of zinc bis(N-(2,3-dibutylphenyl)carbamodithioate)?
zinc bis(N-(2,3-dibutylphenyl)carbamodithioate) has a molecular weight of 626.35 g/mol, XLogP of 9.23, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for zinc bis(N-(2,3-dibutylphenyl)carbamodithioate) is sourced from PubChem (CID 87178980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).