zinc bis(N-(2-butylphenyl)carbamodithioate)

C22H28N2S4Zn — CID 87339212

IUPACzinc bis(N-(2-butylphenyl)carbamodithioate)
SMILESCCCCc1ccccc1NC(=S)[S-].CCCCc1ccccc1NC(=S)[S-].[Zn+2]
InChIInChI=1S/2C11H15NS2.Zn/c2*1-2-3-6-9-7-4-5-8-10(9)12-11(13)14;/h2*4-5,7-8H,2-3,6H2,1H3,(H2,12,13,14);/q;;+2/p-2
InChIKeyDVKVIWJWRUGWII-UHFFFAOYSA-L
MW514.14 g/mol
LogP6.54
Rot. Bonds8

About zinc bis(N-(2-butylphenyl)carbamodithioate)

zinc bis(N-(2-butylphenyl)carbamodithioate) (PubChem CID 87339212) has the molecular formula C22H28N2S4Zn and a molecular weight of 514.14 g/mol. Its IUPAC name is zinc bis(N-(2-butylphenyl)carbamodithioate).

Molecular Properties

Compound Namezinc bis(N-(2-butylphenyl)carbamodithioate)
PubChem CID87339212
Molecular FormulaC22H28N2S4Zn
Molecular Weight514.14 g/mol
Exact Mass512.04
IUPAC Namezinc bis(N-(2-butylphenyl)carbamodithioate)
SMILESCCCCc1ccccc1NC(=S)[S-].CCCCc1ccccc1NC(=S)[S-].[Zn+2]
InChIInChI=1S/2C11H15NS2.Zn/c2*1-2-3-6-9-7-4-5-8-10(9)12-11(13)14;/h2*4-5,7-8H,2-3,6H2,1H3,(H2,12,13,14);/q;;+2/p-2
InChIKeyDVKVIWJWRUGWII-UHFFFAOYSA-L
XLogP6.54
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.14
LogP ≤ 56.54
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-dibutylphenyl)carbamodithioate)
CID 87178980
zinc bis(N-(2,3-dihexadecylphenyl)carbamodithioate)
CID 87179216
(2-butylphenyl)carbamodithioic acid;tungsten
CID 174689067
(2-heptylphenyl)carbamodithioic acid
CID 14981915
(2-nonylphenyl)carbamodithioic acid;hydrate
CID 172688080
N-(2-butylphenyl)-2-chloroacetamide
CID 150293597
1-(2-butylphenyl)-3-(2,5-dichlorophenyl)thiourea
CID 17299089
2-butyl-N-methylaniline;hydrochloride
CID 67695617
(2-propylphenyl)carbamodithioic acid
CID 87193127
(2-heptadecylphenyl)carbamic acid
CID 71374202
(2-pentylphenyl)carbamothioic S-acid
CID 87699926
1-N,2-N,3-N,4-N-tetrakis(2-butylphenyl)butane-1,2,3,4-tetracarboxamide
CID 67992243

Frequently Asked Questions

What is the IUPAC name of zinc bis(N-(2-butylphenyl)carbamodithioate)?
The IUPAC name of zinc bis(N-(2-butylphenyl)carbamodithioate) (CID 87339212) is zinc bis(N-(2-butylphenyl)carbamodithioate).
What is the SMILES notation for zinc bis(N-(2-butylphenyl)carbamodithioate)?
The canonical SMILES for zinc bis(N-(2-butylphenyl)carbamodithioate) is CCCCc1ccccc1NC(=S)[S-].CCCCc1ccccc1NC(=S)[S-].[Zn+2].
What is the InChIKey of zinc bis(N-(2-butylphenyl)carbamodithioate)?
The InChIKey is DVKVIWJWRUGWII-UHFFFAOYSA-L. The full InChI is InChI=1S/2C11H15NS2.Zn/c2*1-2-3-6-9-7-4-5-8-10(9)12-11(13)14;/h2*4-5,7-8H,2-3,6H2,1H3,(H2,12,13,14);/q;;+2/p-2.
What are the key properties of zinc bis(N-(2-butylphenyl)carbamodithioate)?
zinc bis(N-(2-butylphenyl)carbamodithioate) has a molecular weight of 514.14 g/mol, XLogP of 6.54, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for zinc bis(N-(2-butylphenyl)carbamodithioate) is sourced from PubChem (CID 87339212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).