2-[2-[2-[2-[2-[2-(dipentylamino)-2-sulfanylideneethoxy]phenoxy]ethoxy]ethoxy]phenoxy]-N,N-dipentylethanethioamide

C40H64N2O5S2 — CID 100974997

IUPAC2-[2-[2-[2-[2-[2-(dipentylamino)-2-sulfanylideneethoxy]phenoxy]ethoxy]ethoxy]phenoxy]-N,N-dipentylethanethioamide
SMILESCCCCCN(CCCCC)C(=S)COc1ccccc1OCCOCCOc1ccccc1OCC(=S)N(CCCCC)CCCCC
InChIInChI=1S/C40H64N2O5S2/c1-5-9-17-25-41(26-18-10-6-2)39(48)33-46-37-23-15-13-21-35(37)44-31-29-43-30-32-45-36-22-14-16-24-38(36)47-34-40(49)42(27-19-11-7-3)28-20-12-8-4/h13-16,21-24H,5-12,17-20,25-34H2,1-4H3
InChIKeyGVVQJFBQJXGXGO-UHFFFAOYSA-N
MW717.10 g/mol
LogP9.94
Rot. Bonds30

About 2-[2-[2-[2-[2-[2-(dipentylamino)-2-sulfanylideneethoxy]phenoxy]ethoxy]ethoxy]phenoxy]-N,N-dipentylethanethioamide

2-[2-[2-[2-[2-[2-(dipentylamino)-2-sulfanylideneethoxy]phenoxy]ethoxy]ethoxy]phenoxy]-N,N-dipentylethanethioamide (PubChem CID 100974997) has the molecular formula C40H64N2O5S2 and a molecular weight of 717.10 g/mol. Its IUPAC name is 2-[2-[2-[2-[2-[2-(dipentylamino)-2-sulfanylideneethoxy]phenoxy]ethoxy]ethoxy]phenoxy]-N,N-dipentylethanethioamide.

Molecular Properties

Compound Name2-[2-[2-[2-[2-[2-(dipentylamino)-2-sulfanylideneethoxy]phenoxy]ethoxy]ethoxy]phenoxy]-N,N-dipentylethanethioamide
PubChem CID100974997
Molecular FormulaC40H64N2O5S2
Molecular Weight717.10 g/mol
Exact Mass716.43
IUPAC Name2-[2-[2-[2-[2-[2-(dipentylamino)-2-sulfanylideneethoxy]phenoxy]ethoxy]ethoxy]phenoxy]-N,N-dipentylethanethioamide
SMILESCCCCCN(CCCCC)C(=S)COc1ccccc1OCCOCCOc1ccccc1OCC(=S)N(CCCCC)CCCCC
InChIInChI=1S/C40H64N2O5S2/c1-5-9-17-25-41(26-18-10-6-2)39(48)33-46-37-23-15-13-21-35(37)44-31-29-43-30-32-45-36-22-14-16-24-38(36)47-34-40(49)42(27-19-11-7-3)28-20-12-8-4/h13-16,21-24H,5-12,17-20,25-34H2,1-4H3
InChIKeyGVVQJFBQJXGXGO-UHFFFAOYSA-N
XLogP9.94
TPSA52.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds30
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500717.10
LogP ≤ 59.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

2-[2-[2-(didodecylamino)-2-sulfanylideneethoxy]ethoxy]-N,N-didodecylethanethioamide
CID 3511508
1,2-bis[2-(2-butoxyethoxy)ethoxy]benzene
CID 12693817
1,2-bis[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]benzene
CID 118036044
2-(2-butoxyethoxy)benzenecarbothioamide
CID 29001981
N,N-dibutyl-2-[2-[2-(dibutylamino)-2-sulfanylideneethoxy]ethoxy]ethanethioamide
CID 615476
[3-octoxy-2-[2-[2-(2-octoxyphenoxy)ethoxy]ethoxy]phenyl]methanol
CID 102217189
1-[2-(2-hexoxyethoxy)phenyl]ethanone
CID 43793758
1-[2-[2-(2-butoxyethoxy)ethoxy]phenyl]ethanone
CID 43793701
N-[2-[2-(2-ethoxyphenoxy)ethoxy]ethyl]-N-methylbutan-1-amine;oxalic acid
CID 2923881
[2-(2-butoxyethoxy)phenyl]methanol
CID 29003825
2-nonoxybenzenecarbothioamide
CID 43129448
2-hexoxybenzenecarbothioamide
CID 22684505

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[2-[2-[2-(dipentylamino)-2-sulfanylideneethoxy]phenoxy]ethoxy]ethoxy]phenoxy]-N,N-dipentylethanethioamide?
The IUPAC name of 2-[2-[2-[2-[2-[2-(dipentylamino)-2-sulfanylideneethoxy]phenoxy]ethoxy]ethoxy]phenoxy]-N,N-dipentylethanethioamide (CID 100974997) is 2-[2-[2-[2-[2-[2-(dipentylamino)-2-sulfanylideneethoxy]phenoxy]ethoxy]ethoxy]phenoxy]-N,N-dipentylethanethioamide.
What is the SMILES notation for 2-[2-[2-[2-[2-[2-(dipentylamino)-2-sulfanylideneethoxy]phenoxy]ethoxy]ethoxy]phenoxy]-N,N-dipentylethanethioamide?
The canonical SMILES for 2-[2-[2-[2-[2-[2-(dipentylamino)-2-sulfanylideneethoxy]phenoxy]ethoxy]ethoxy]phenoxy]-N,N-dipentylethanethioamide is CCCCCN(CCCCC)C(=S)COc1ccccc1OCCOCCOc1ccccc1OCC(=S)N(CCCCC)CCCCC.
What is the InChIKey of 2-[2-[2-[2-[2-[2-(dipentylamino)-2-sulfanylideneethoxy]phenoxy]ethoxy]ethoxy]phenoxy]-N,N-dipentylethanethioamide?
The InChIKey is GVVQJFBQJXGXGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H64N2O5S2/c1-5-9-17-25-41(26-18-10-6-2)39(48)33-46-37-23-15-13-21-35(37)44-31-29-43-30-32-45-36-22-14-16-24-38(36)47-34-40(49)42(27-19-11-7-3)28-20-12-8-4/h13-16,21-24H,5-12,17-20,25-34H2,1-4H3.
What are the key properties of 2-[2-[2-[2-[2-[2-(dipentylamino)-2-sulfanylideneethoxy]phenoxy]ethoxy]ethoxy]phenoxy]-N,N-dipentylethanethioamide?
2-[2-[2-[2-[2-[2-(dipentylamino)-2-sulfanylideneethoxy]phenoxy]ethoxy]ethoxy]phenoxy]-N,N-dipentylethanethioamide has a molecular weight of 717.10 g/mol, XLogP of 9.94, 30 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[2-[2-[2-(dipentylamino)-2-sulfanylideneethoxy]phenoxy]ethoxy]ethoxy]phenoxy]-N,N-dipentylethanethioamide is sourced from PubChem (CID 100974997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).