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'}

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

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Related Compounds

1,1-dibenzylthiourea
CID 3517261
N-benzyl-2-[2-(benzylamino)-2-oxoethoxy]acetamide
CID 2322352
1,3-dibenzyl-1-methylthiourea
CID 3811555
O-[2-(dimethylamino)ethyl] N-benzylcarbamothioate
CID 13171479
sodium;benzylthiourea;hydride
CID 173079334
O-carbamothioyl N-benzylcarbamothioate
CID 87476638
3-benzyl-1,1-diethylthiourea
CID 10922120
benzyl-[2-[2-[2-[2-[benzyl(dithiocarboxy)amino]ethoxy]ethoxy]ethoxy]ethyl]carbamodithioic acid
CID 101268907
bis(N,N-dibenzylcarbamodithioate);zinc
CID 4641127
N-benzylethanethioamide
CID 3598879
tris(N,N-dibenzylcarbamodithioate);lanthanum(3+)
CID 164580455
benzyl (2S)-4-(benzylamino)-2-[[benzyl(3,3-dimethoxypropyl)carbamothioyl]amino]-4-oxobutanoate
CID 59168834

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).