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

C78H140N2S4Zn — CID 87179216

IUPACzinc bis(N-(2,3-dihexadecylphenyl)carbamodithioate)
SMILESCCCCCCCCCCCCCCCCc1cccc(NC(=S)[S-])c1CCCCCCCCCCCCCCCC.CCCCCCCCCCCCCCCCc1cccc(NC(=S)[S-])c1CCCCCCCCCCCCCCCC.[Zn+2]
InChIInChI=1S/2C39H71NS2.Zn/c2*1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-32-36-33-31-35-38(40-39(41)42)37(36)34-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;/h2*31,33,35H,3-30,32,34H2,1-2H3,(H2,40,41,42);/q;;+2/p-2
InChIKeyXBBHQPXTRBIANM-UHFFFAOYSA-L
MW1299.65 g/mol
LogP27.95
Rot. Bonds62

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

zinc bis(N-(2,3-dihexadecylphenyl)carbamodithioate) (PubChem CID 87179216) has the molecular formula C78H140N2S4Zn and a molecular weight of 1299.65 g/mol. Its IUPAC name is zinc bis(N-(2,3-dihexadecylphenyl)carbamodithioate).

Molecular Properties

Compound Namezinc bis(N-(2,3-dihexadecylphenyl)carbamodithioate)
PubChem CID87179216
Molecular FormulaC78H140N2S4Zn
Molecular Weight1299.65 g/mol
Exact Mass1296.92
IUPAC Namezinc bis(N-(2,3-dihexadecylphenyl)carbamodithioate)
SMILESCCCCCCCCCCCCCCCCc1cccc(NC(=S)[S-])c1CCCCCCCCCCCCCCCC.CCCCCCCCCCCCCCCCc1cccc(NC(=S)[S-])c1CCCCCCCCCCCCCCCC.[Zn+2]
InChIInChI=1S/2C39H71NS2.Zn/c2*1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-32-36-33-31-35-38(40-39(41)42)37(36)34-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;/h2*31,33,35H,3-30,32,34H2,1-2H3,(H2,40,41,42);/q;;+2/p-2
InChIKeyXBBHQPXTRBIANM-UHFFFAOYSA-L
XLogP27.95
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds62
Heavy Atoms85
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001299.65
LogP ≤ 527.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-dibutylphenyl)carbamodithioate)
CID 87178980
(2,3-didodecylphenyl)carbamic acid
CID 151626949
(2,3-dihexylphenyl)carbamic acid
CID 67251451
zinc bis(N-(2-butylphenyl)carbamodithioate)
CID 87339212
[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
N-[2,3-di(nonyl)phenyl]-2,3-di(nonyl)aniline
CID 89444406
zinc;N-(2,3-dibutylphenyl)carbamothioate;carbamothioate
CID 87178982
1,2,3-tri(icosyl)benzene
CID 90987509
1-dodecyl-2-octyl-3-tridecylbenzene
CID 175505104
1,2-dibutyl-3-dodecylbenzene
CID 91050964

Frequently Asked Questions

What is the IUPAC name of zinc bis(N-(2,3-dihexadecylphenyl)carbamodithioate)?
The IUPAC name of zinc bis(N-(2,3-dihexadecylphenyl)carbamodithioate) (CID 87179216) is zinc bis(N-(2,3-dihexadecylphenyl)carbamodithioate).
What is the SMILES notation for zinc bis(N-(2,3-dihexadecylphenyl)carbamodithioate)?
The canonical SMILES for zinc bis(N-(2,3-dihexadecylphenyl)carbamodithioate) is CCCCCCCCCCCCCCCCc1cccc(NC(=S)[S-])c1CCCCCCCCCCCCCCCC.CCCCCCCCCCCCCCCCc1cccc(NC(=S)[S-])c1CCCCCCCCCCCCCCCC.[Zn+2].
What is the InChIKey of zinc bis(N-(2,3-dihexadecylphenyl)carbamodithioate)?
The InChIKey is XBBHQPXTRBIANM-UHFFFAOYSA-L. The full InChI is InChI=1S/2C39H71NS2.Zn/c2*1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-32-36-33-31-35-38(40-39(41)42)37(36)34-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;/h2*31,33,35H,3-30,32,34H2,1-2H3,(H2,40,41,42);/q;;+2/p-2.
What are the key properties of zinc bis(N-(2,3-dihexadecylphenyl)carbamodithioate)?
zinc bis(N-(2,3-dihexadecylphenyl)carbamodithioate) has a molecular weight of 1299.65 g/mol, XLogP of 27.95, 62 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-dihexadecylphenyl)carbamodithioate) is sourced from PubChem (CID 87179216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).