trizinc;bis((2,3-dipropylphenyl)carbamodithioic acid);disulfide

C26H38N2S6Zn3+2 — CID 173085467

IUPACtrizinc;bis((2,3-dipropylphenyl)carbamodithioic acid);disulfide
SMILESCCCc1cccc(NC(=S)S)c1CCC.CCCc1cccc(NC(=S)S)c1CCC.[S-2].[S-2].[Zn+2].[Zn+2].[Zn+2]
InChIInChI=1S/2C13H19NS2.2S.3Zn/c2*1-3-6-10-8-5-9-12(14-13(15)16)11(10)7-4-2;;;;;/h2*5,8-9H,3-4,6-7H2,1-2H3,(H2,14,15,16);;;;;/q;;2*-2;3*+2
InChIKeyPASFWAGZEXUAAL-UHFFFAOYSA-N
MW767.18 g/mol
LogP8.42
Rot. Bonds10

About trizinc;bis((2,3-dipropylphenyl)carbamodithioic acid);disulfide

trizinc;bis((2,3-dipropylphenyl)carbamodithioic acid);disulfide (PubChem CID 173085467) has the molecular formula C26H38N2S6Zn3+2 and a molecular weight of 767.18 g/mol. Its IUPAC name is trizinc;bis((2,3-dipropylphenyl)carbamodithioic acid);disulfide.

Molecular Properties

Compound Nametrizinc;bis((2,3-dipropylphenyl)carbamodithioic acid);disulfide
PubChem CID173085467
Molecular FormulaC26H38N2S6Zn3+2
Molecular Weight767.18 g/mol
Exact Mass761.92
IUPAC Nametrizinc;bis((2,3-dipropylphenyl)carbamodithioic acid);disulfide
SMILESCCCc1cccc(NC(=S)S)c1CCC.CCCc1cccc(NC(=S)S)c1CCC.[S-2].[S-2].[Zn+2].[Zn+2].[Zn+2]
InChIInChI=1S/2C13H19NS2.2S.3Zn/c2*1-3-6-10-8-5-9-12(14-13(15)16)11(10)7-4-2;;;;;/h2*5,8-9H,3-4,6-7H2,1-2H3,(H2,14,15,16);;;;;/q;;2*-2;3*+2
InChIKeyPASFWAGZEXUAAL-UHFFFAOYSA-N
XLogP8.42
TPSA24.06 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500767.18
LogP ≤ 58.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(2-propylphenyl)carbamodithioic acid
CID 87193127
carbamothioic S-acid;(2,3-dipropylphenyl)carbamothioic S-acid
CID 87984747
(2-butylphenyl)carbamodithioic acid;tungsten
CID 174689067
zinc bis(N-(2,3-dibutylphenyl)carbamodithioate)
CID 87178980
(2-heptylphenyl)carbamodithioic acid
CID 14981915
(2-nonylphenyl)carbamodithioic acid;hydrate
CID 172688080
zinc bis(N-(2,3-dihexadecylphenyl)carbamodithioate)
CID 87179216
(2,3-dipropylphenyl)sulfamic acid
CID 141410082
methyl N-(3-ethyl-2-propylphenyl)carbamate
CID 142214642
[2,3-di(nonyl)phenyl]carbamothioic S-acid
CID 87179093
(2,3-dihexylphenyl)carbamothioic S-acid
CID 87178909
(2,3-didodecylphenyl)carbamic acid
CID 151626949

Frequently Asked Questions

What is the IUPAC name of trizinc;bis((2,3-dipropylphenyl)carbamodithioic acid);disulfide?
The IUPAC name of trizinc;bis((2,3-dipropylphenyl)carbamodithioic acid);disulfide (CID 173085467) is trizinc;bis((2,3-dipropylphenyl)carbamodithioic acid);disulfide.
What is the SMILES notation for trizinc;bis((2,3-dipropylphenyl)carbamodithioic acid);disulfide?
The canonical SMILES for trizinc;bis((2,3-dipropylphenyl)carbamodithioic acid);disulfide is CCCc1cccc(NC(=S)S)c1CCC.CCCc1cccc(NC(=S)S)c1CCC.[S-2].[S-2].[Zn+2].[Zn+2].[Zn+2].
What is the InChIKey of trizinc;bis((2,3-dipropylphenyl)carbamodithioic acid);disulfide?
The InChIKey is PASFWAGZEXUAAL-UHFFFAOYSA-N. The full InChI is InChI=1S/2C13H19NS2.2S.3Zn/c2*1-3-6-10-8-5-9-12(14-13(15)16)11(10)7-4-2;;;;;/h2*5,8-9H,3-4,6-7H2,1-2H3,(H2,14,15,16);;;;;/q;;2*-2;3*+2.
What are the key properties of trizinc;bis((2,3-dipropylphenyl)carbamodithioic acid);disulfide?
trizinc;bis((2,3-dipropylphenyl)carbamodithioic acid);disulfide has a molecular weight of 767.18 g/mol, XLogP of 8.42, 10 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trizinc;bis((2,3-dipropylphenyl)carbamodithioic acid);disulfide is sourced from PubChem (CID 173085467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).