N,N'-bis[4-(dodecylsulfanylmethyl)phenyl]-N,N'-dimethylethanedithioamide

C42H68N2S4 — CID 19832454

IUPACN,N'-bis[4-(dodecylsulfanylmethyl)phenyl]-N,N'-dimethylethanedithioamide
SMILESCCCCCCCCCCCCSCc1ccc(N(C)C(=S)C(=S)N(C)c2ccc(CSCCCCCCCCCCCC)cc2)cc1
InChIInChI=1S/C42H68N2S4/c1-5-7-9-11-13-15-17-19-21-23-33-47-35-37-25-29-39(30-26-37)43(3)41(45)42(46)44(4)40-31-27-38(28-32-40)36-48-34-24-22-20-18-16-14-12-10-8-6-2/h25-32H,5-24,33-36H2,1-4H3
InChIKeyDCEUTEGENZSCLN-UHFFFAOYSA-N
MW729.29 g/mol
LogP14.22
Rot. Bonds28

About N,N'-bis[4-(dodecylsulfanylmethyl)phenyl]-N,N'-dimethylethanedithioamide

N,N'-bis[4-(dodecylsulfanylmethyl)phenyl]-N,N'-dimethylethanedithioamide (PubChem CID 19832454) has the molecular formula C42H68N2S4 and a molecular weight of 729.29 g/mol. Its IUPAC name is N,N'-bis[4-(dodecylsulfanylmethyl)phenyl]-N,N'-dimethylethanedithioamide.

Molecular Properties

Compound NameN,N'-bis[4-(dodecylsulfanylmethyl)phenyl]-N,N'-dimethylethanedithioamide
PubChem CID19832454
Molecular FormulaC42H68N2S4
Molecular Weight729.29 g/mol
Exact Mass728.43
IUPAC NameN,N'-bis[4-(dodecylsulfanylmethyl)phenyl]-N,N'-dimethylethanedithioamide
SMILESCCCCCCCCCCCCSCc1ccc(N(C)C(=S)C(=S)N(C)c2ccc(CSCCCCCCCCCCCC)cc2)cc1
InChIInChI=1S/C42H68N2S4/c1-5-7-9-11-13-15-17-19-21-23-33-47-35-37-25-29-39(30-26-37)43(3)41(45)42(46)44(4)40-31-27-38(28-32-40)36-48-34-24-22-20-18-16-14-12-10-8-6-2/h25-32H,5-24,33-36H2,1-4H3
InChIKeyDCEUTEGENZSCLN-UHFFFAOYSA-N
XLogP14.22
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds28
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500729.29
LogP ≤ 514.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 66988842
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CID 170908895
2-(octylsulfanylmethyl)benzene-1,3-diol
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4-[3-(dimethylamino)propylsulfanylmethyl]benzenecarbothioamide
CID 82178615
N-methyl-1-phenyl-N-(undecylsulfanylmethyl)methanamine
CID 10087441
3-butyl-1-(4-ethylphenyl)-1-methylthiourea
CID 116508190
2-[4-(pentylsulfanylmethyl)phenyl]propanehydrazide
CID 107760947
4-[bis(hexylsulfanylmethyl)amino]benzamide
CID 172994231
2,4-bis(decylsulfanylmethyl)-6-methylphenol;2-methyl-4,6-bis(nonylsulfanylmethyl)phenol
CID 89120375
2-fluoro-5-(pentylsulfanylmethyl)benzoic acid
CID 107881450
1-octadecylsulfanyloctacosane
CID 87077538

Frequently Asked Questions

What is the IUPAC name of N,N'-bis[4-(dodecylsulfanylmethyl)phenyl]-N,N'-dimethylethanedithioamide?
The IUPAC name of N,N'-bis[4-(dodecylsulfanylmethyl)phenyl]-N,N'-dimethylethanedithioamide (CID 19832454) is N,N'-bis[4-(dodecylsulfanylmethyl)phenyl]-N,N'-dimethylethanedithioamide.
What is the SMILES notation for N,N'-bis[4-(dodecylsulfanylmethyl)phenyl]-N,N'-dimethylethanedithioamide?
The canonical SMILES for N,N'-bis[4-(dodecylsulfanylmethyl)phenyl]-N,N'-dimethylethanedithioamide is CCCCCCCCCCCCSCc1ccc(N(C)C(=S)C(=S)N(C)c2ccc(CSCCCCCCCCCCCC)cc2)cc1.
What is the InChIKey of N,N'-bis[4-(dodecylsulfanylmethyl)phenyl]-N,N'-dimethylethanedithioamide?
The InChIKey is DCEUTEGENZSCLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H68N2S4/c1-5-7-9-11-13-15-17-19-21-23-33-47-35-37-25-29-39(30-26-37)43(3)41(45)42(46)44(4)40-31-27-38(28-32-40)36-48-34-24-22-20-18-16-14-12-10-8-6-2/h25-32H,5-24,33-36H2,1-4H3.
What are the key properties of N,N'-bis[4-(dodecylsulfanylmethyl)phenyl]-N,N'-dimethylethanedithioamide?
N,N'-bis[4-(dodecylsulfanylmethyl)phenyl]-N,N'-dimethylethanedithioamide has a molecular weight of 729.29 g/mol, XLogP of 14.22, 28 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis[4-(dodecylsulfanylmethyl)phenyl]-N,N'-dimethylethanedithioamide is sourced from PubChem (CID 19832454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).