zinc;1,2-di(tetradecyl)benzene;dicarbamothioate

C36H66N2O2S2Zn — CID 173210001

IUPACzinc;1,2-di(tetradecyl)benzene;dicarbamothioate
SMILESCCCCCCCCCCCCCCc1ccccc1CCCCCCCCCCCCCC.NC(=O)[S-].NC(=O)[S-].[Zn+2]
InChIInChI=1S/C34H62.2CH3NOS.Zn/c1-3-5-7-9-11-13-15-17-19-21-23-25-29-33-31-27-28-32-34(33)30-26-24-22-20-18-16-14-12-10-8-6-4-2;2*2-1(3)4;/h27-28,31-32H,3-26,29-30H2,1-2H3;2*(H3,2,3,4);/q;;;+2/p-2
InChIKeySMHOCZXITXZMMQ-UHFFFAOYSA-L
MW688.46 g/mol
LogP11.40
Rot. Bonds26

About zinc;1,2-di(tetradecyl)benzene;dicarbamothioate

zinc;1,2-di(tetradecyl)benzene;dicarbamothioate (PubChem CID 173210001) has the molecular formula C36H66N2O2S2Zn and a molecular weight of 688.46 g/mol. Its IUPAC name is zinc;1,2-di(tetradecyl)benzene;dicarbamothioate.

Molecular Properties

Compound Namezinc;1,2-di(tetradecyl)benzene;dicarbamothioate
PubChem CID173210001
Molecular FormulaC36H66N2O2S2Zn
Molecular Weight688.46 g/mol
Exact Mass686.39
IUPAC Namezinc;1,2-di(tetradecyl)benzene;dicarbamothioate
SMILESCCCCCCCCCCCCCCc1ccccc1CCCCCCCCCCCCCC.NC(=O)[S-].NC(=O)[S-].[Zn+2]
InChIInChI=1S/C34H62.2CH3NOS.Zn/c1-3-5-7-9-11-13-15-17-19-21-23-25-29-33-31-27-28-32-34(33)30-26-24-22-20-18-16-14-12-10-8-6-4-2;2*2-1(3)4;/h27-28,31-32H,3-26,29-30H2,1-2H3;2*(H3,2,3,4);/q;;;+2/p-2
InChIKeySMHOCZXITXZMMQ-UHFFFAOYSA-L
XLogP11.40
TPSA86.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds26
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.46
LogP ≤ 511.40
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': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Related Compounds

carbonic acid;1,2-dihexylbenzene
CID 174444225
carbonic acid;1,2-dioctylbenzene
CID 174715227
1-hexadecyl-2-pentylbenzene
CID 53438584
1,2-di(nonadecyl)benzene
CID 101289987
1-dodecyl-2-hexylbenzene
CID 19371073
1-nonyl-2-pentylbenzene
CID 54050070
1,2-di(undecyl)benzene
CID 3019479
2-octylbenzamide
CID 11148995
1-ethyl-2-henicosylbenzene
CID 141174443
1,2-dihexylbenzene;hydrate
CID 172833093
dihydroxy(oxo)phosphanium;1,2-dioctylbenzene
CID 67709665
1,2-didecylbenzene;phosphonous acid
CID 70526437

Frequently Asked Questions

What is the IUPAC name of zinc;1,2-di(tetradecyl)benzene;dicarbamothioate?
The IUPAC name of zinc;1,2-di(tetradecyl)benzene;dicarbamothioate (CID 173210001) is zinc;1,2-di(tetradecyl)benzene;dicarbamothioate.
What is the SMILES notation for zinc;1,2-di(tetradecyl)benzene;dicarbamothioate?
The canonical SMILES for zinc;1,2-di(tetradecyl)benzene;dicarbamothioate is CCCCCCCCCCCCCCc1ccccc1CCCCCCCCCCCCCC.NC(=O)[S-].NC(=O)[S-].[Zn+2].
What is the InChIKey of zinc;1,2-di(tetradecyl)benzene;dicarbamothioate?
The InChIKey is SMHOCZXITXZMMQ-UHFFFAOYSA-L. The full InChI is InChI=1S/C34H62.2CH3NOS.Zn/c1-3-5-7-9-11-13-15-17-19-21-23-25-29-33-31-27-28-32-34(33)30-26-24-22-20-18-16-14-12-10-8-6-4-2;2*2-1(3)4;/h27-28,31-32H,3-26,29-30H2,1-2H3;2*(H3,2,3,4);/q;;;+2/p-2.
What are the key properties of zinc;1,2-di(tetradecyl)benzene;dicarbamothioate?
zinc;1,2-di(tetradecyl)benzene;dicarbamothioate has a molecular weight of 688.46 g/mol, XLogP of 11.40, 26 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for zinc;1,2-di(tetradecyl)benzene;dicarbamothioate is sourced from PubChem (CID 173210001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).