[3-(diethylcarbamothioylsulfanylmethyl)-2-sulfanylidenebenzimidazol-1-yl]methyl N,N-diethylcarbamodithioate

C19H28N4S5 — CID 3418359

IUPAC[3-(diethylcarbamothioylsulfanylmethyl)-2-sulfanylidenebenzimidazol-1-yl]methyl N,N-diethylcarbamodithioate
SMILESCCN(CC)C(=S)SCn1c(=S)n(CSC(=S)N(CC)CC)c2ccccc21
InChIInChI=1S/C19H28N4S5/c1-5-20(6-2)18(25)27-13-22-15-11-9-10-12-16(15)23(17(22)24)14-28-19(26)21(7-3)8-4/h9-12H,5-8,13-14H2,1-4H3
InChIKeyGUYGSDCTAJAKSR-UHFFFAOYSA-N
MW472.80 g/mol
LogP5.81
Rot. Bonds8

About [3-(diethylcarbamothioylsulfanylmethyl)-2-sulfanylidenebenzimidazol-1-yl]methyl N,N-diethylcarbamodithioate

[3-(diethylcarbamothioylsulfanylmethyl)-2-sulfanylidenebenzimidazol-1-yl]methyl N,N-diethylcarbamodithioate (PubChem CID 3418359) has the molecular formula C19H28N4S5 and a molecular weight of 472.80 g/mol. Its IUPAC name is [3-(diethylcarbamothioylsulfanylmethyl)-2-sulfanylidenebenzimidazol-1-yl]methyl N,N-diethylcarbamodithioate.

Molecular Properties

Compound Name[3-(diethylcarbamothioylsulfanylmethyl)-2-sulfanylidenebenzimidazol-1-yl]methyl N,N-diethylcarbamodithioate
PubChem CID3418359
Molecular FormulaC19H28N4S5
Molecular Weight472.80 g/mol
Exact Mass472.09
IUPAC Name[3-(diethylcarbamothioylsulfanylmethyl)-2-sulfanylidenebenzimidazol-1-yl]methyl N,N-diethylcarbamodithioate
SMILESCCN(CC)C(=S)SCn1c(=S)n(CSC(=S)N(CC)CC)c2ccccc21
InChIInChI=1S/C19H28N4S5/c1-5-20(6-2)18(25)27-13-22-15-11-9-10-12-16(15)23(17(22)24)14-28-19(26)21(7-3)8-4/h9-12H,5-8,13-14H2,1-4H3
InChIKeyGUYGSDCTAJAKSR-UHFFFAOYSA-N
XLogP5.81
TPSA16.34 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.80
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-(diethylcarbamothioylsulfanylmethyl)-2-sulfanylidenebenzimidazol-1-yl]methyl N,N-diethylcarbamodithioate?
The IUPAC name of [3-(diethylcarbamothioylsulfanylmethyl)-2-sulfanylidenebenzimidazol-1-yl]methyl N,N-diethylcarbamodithioate (CID 3418359) is [3-(diethylcarbamothioylsulfanylmethyl)-2-sulfanylidenebenzimidazol-1-yl]methyl N,N-diethylcarbamodithioate.
What is the SMILES notation for [3-(diethylcarbamothioylsulfanylmethyl)-2-sulfanylidenebenzimidazol-1-yl]methyl N,N-diethylcarbamodithioate?
The canonical SMILES for [3-(diethylcarbamothioylsulfanylmethyl)-2-sulfanylidenebenzimidazol-1-yl]methyl N,N-diethylcarbamodithioate is CCN(CC)C(=S)SCn1c(=S)n(CSC(=S)N(CC)CC)c2ccccc21.
What is the InChIKey of [3-(diethylcarbamothioylsulfanylmethyl)-2-sulfanylidenebenzimidazol-1-yl]methyl N,N-diethylcarbamodithioate?
The InChIKey is GUYGSDCTAJAKSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4S5/c1-5-20(6-2)18(25)27-13-22-15-11-9-10-12-16(15)23(17(22)24)14-28-19(26)21(7-3)8-4/h9-12H,5-8,13-14H2,1-4H3.
What are the key properties of [3-(diethylcarbamothioylsulfanylmethyl)-2-sulfanylidenebenzimidazol-1-yl]methyl N,N-diethylcarbamodithioate?
[3-(diethylcarbamothioylsulfanylmethyl)-2-sulfanylidenebenzimidazol-1-yl]methyl N,N-diethylcarbamodithioate has a molecular weight of 472.80 g/mol, XLogP of 5.81, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(diethylcarbamothioylsulfanylmethyl)-2-sulfanylidenebenzimidazol-1-yl]methyl N,N-diethylcarbamodithioate is sourced from PubChem (CID 3418359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).