N-benzyl-2-[2-[benzyl-[2-[benzyl-[2-[2-(benzylamino)-2-sulfanylideneethoxy]ethanethioyl]amino]ethyl]amino]-2-sulfanylideneethoxy]ethanethioamide

C38H42N4O2S4 — CID 100974944

IUPACN-benzyl-2-[2-[benzyl-[2-[benzyl-[2-[2-(benzylamino)-2-sulfanylideneethoxy]ethanethioyl]amino]ethyl]amino]-2-sulfanylideneethoxy]ethanethioamide
SMILESS=C(COCC(=S)N(CCN(Cc1ccccc1)C(=S)COCC(=S)NCc1ccccc1)Cc1ccccc1)NCc1ccccc1
InChIInChI=1S/C38H42N4O2S4/c45-35(39-23-31-13-5-1-6-14-31)27-43-29-37(47)41(25-33-17-9-3-10-18-33)21-22-42(26-34-19-11-4-12-20-34)38(48)30-44-28-36(46)40-24-32-15-7-2-8-16-32/h1-20H,21-30H2,(H,39,45)(H,40,46)
InChIKeyJNYPNXLKPUNKJZ-UHFFFAOYSA-N
MW715.05 g/mol
LogP6.91
Rot. Bonds19

About N-benzyl-2-[2-[benzyl-[2-[benzyl-[2-[2-(benzylamino)-2-sulfanylideneethoxy]ethanethioyl]amino]ethyl]amino]-2-sulfanylideneethoxy]ethanethioamide

N-benzyl-2-[2-[benzyl-[2-[benzyl-[2-[2-(benzylamino)-2-sulfanylideneethoxy]ethanethioyl]amino]ethyl]amino]-2-sulfanylideneethoxy]ethanethioamide (PubChem CID 100974944) has the molecular formula C38H42N4O2S4 and a molecular weight of 715.05 g/mol. Its IUPAC name is N-benzyl-2-[2-[benzyl-[2-[benzyl-[2-[2-(benzylamino)-2-sulfanylideneethoxy]ethanethioyl]amino]ethyl]amino]-2-sulfanylideneethoxy]ethanethioamide.

Molecular Properties

Compound NameN-benzyl-2-[2-[benzyl-[2-[benzyl-[2-[2-(benzylamino)-2-sulfanylideneethoxy]ethanethioyl]amino]ethyl]amino]-2-sulfanylideneethoxy]ethanethioamide
PubChem CID100974944
Molecular FormulaC38H42N4O2S4
Molecular Weight715.05 g/mol
Exact Mass714.22
IUPAC NameN-benzyl-2-[2-[benzyl-[2-[benzyl-[2-[2-(benzylamino)-2-sulfanylideneethoxy]ethanethioyl]amino]ethyl]amino]-2-sulfanylideneethoxy]ethanethioamide
SMILESS=C(COCC(=S)N(CCN(Cc1ccccc1)C(=S)COCC(=S)NCc1ccccc1)Cc1ccccc1)NCc1ccccc1
InChIInChI=1S/C38H42N4O2S4/c45-35(39-23-31-13-5-1-6-14-31)27-43-29-37(47)41(25-33-17-9-3-10-18-33)21-22-42(26-34-19-11-4-12-20-34)38(48)30-44-28-36(46)40-24-32-15-7-2-8-16-32/h1-20H,21-30H2,(H,39,45)(H,40,46)
InChIKeyJNYPNXLKPUNKJZ-UHFFFAOYSA-N
XLogP6.91
TPSA49.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500715.05
LogP ≤ 56.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 N-benzyl-2-[2-[benzyl-[2-[benzyl-[2-[2-(benzylamino)-2-sulfanylideneethoxy]ethanethioyl]amino]ethyl]amino]-2-sulfanylideneethoxy]ethanethioamide?
The IUPAC name of N-benzyl-2-[2-[benzyl-[2-[benzyl-[2-[2-(benzylamino)-2-sulfanylideneethoxy]ethanethioyl]amino]ethyl]amino]-2-sulfanylideneethoxy]ethanethioamide (CID 100974944) is N-benzyl-2-[2-[benzyl-[2-[benzyl-[2-[2-(benzylamino)-2-sulfanylideneethoxy]ethanethioyl]amino]ethyl]amino]-2-sulfanylideneethoxy]ethanethioamide.
What is the SMILES notation for N-benzyl-2-[2-[benzyl-[2-[benzyl-[2-[2-(benzylamino)-2-sulfanylideneethoxy]ethanethioyl]amino]ethyl]amino]-2-sulfanylideneethoxy]ethanethioamide?
The canonical SMILES for N-benzyl-2-[2-[benzyl-[2-[benzyl-[2-[2-(benzylamino)-2-sulfanylideneethoxy]ethanethioyl]amino]ethyl]amino]-2-sulfanylideneethoxy]ethanethioamide is S=C(COCC(=S)N(CCN(Cc1ccccc1)C(=S)COCC(=S)NCc1ccccc1)Cc1ccccc1)NCc1ccccc1.
What is the InChIKey of N-benzyl-2-[2-[benzyl-[2-[benzyl-[2-[2-(benzylamino)-2-sulfanylideneethoxy]ethanethioyl]amino]ethyl]amino]-2-sulfanylideneethoxy]ethanethioamide?
The InChIKey is JNYPNXLKPUNKJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H42N4O2S4/c45-35(39-23-31-13-5-1-6-14-31)27-43-29-37(47)41(25-33-17-9-3-10-18-33)21-22-42(26-34-19-11-4-12-20-34)38(48)30-44-28-36(46)40-24-32-15-7-2-8-16-32/h1-20H,21-30H2,(H,39,45)(H,40,46).
What are the key properties of N-benzyl-2-[2-[benzyl-[2-[benzyl-[2-[2-(benzylamino)-2-sulfanylideneethoxy]ethanethioyl]amino]ethyl]amino]-2-sulfanylideneethoxy]ethanethioamide?
N-benzyl-2-[2-[benzyl-[2-[benzyl-[2-[2-(benzylamino)-2-sulfanylideneethoxy]ethanethioyl]amino]ethyl]amino]-2-sulfanylideneethoxy]ethanethioamide has a molecular weight of 715.05 g/mol, XLogP of 6.91, 19 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[2-[benzyl-[2-[benzyl-[2-[2-(benzylamino)-2-sulfanylideneethoxy]ethanethioyl]amino]ethyl]amino]-2-sulfanylideneethoxy]ethanethioamide is sourced from PubChem (CID 100974944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).