N,N-dibutyl-2-[2-[2-(dibutylamino)-2-sulfanylideneethoxy]ethoxy]ethanethioamide

C22H44N2O2S2 — CID 615476

IUPACN,N-dibutyl-2-[2-[2-(dibutylamino)-2-sulfanylideneethoxy]ethoxy]ethanethioamide
SMILESCCCCN(CCCC)C(=S)COCCOCC(=S)N(CCCC)CCCC
InChIInChI=1S/C22H44N2O2S2/c1-5-9-13-23(14-10-6-2)21(27)19-25-17-18-26-20-22(28)24(15-11-7-3)16-12-8-4/h5-20H2,1-4H3
InChIKeyNKWPVGBRWCCVGT-UHFFFAOYSA-N
MW432.74 g/mol
LogP5.48
Rot. Bonds19

About N,N-dibutyl-2-[2-[2-(dibutylamino)-2-sulfanylideneethoxy]ethoxy]ethanethioamide

N,N-dibutyl-2-[2-[2-(dibutylamino)-2-sulfanylideneethoxy]ethoxy]ethanethioamide (PubChem CID 615476) has the molecular formula C22H44N2O2S2 and a molecular weight of 432.74 g/mol. Its IUPAC name is N,N-dibutyl-2-[2-[2-(dibutylamino)-2-sulfanylideneethoxy]ethoxy]ethanethioamide.

Molecular Properties

Compound NameN,N-dibutyl-2-[2-[2-(dibutylamino)-2-sulfanylideneethoxy]ethoxy]ethanethioamide
PubChem CID615476
Molecular FormulaC22H44N2O2S2
Molecular Weight432.74 g/mol
Exact Mass432.28
IUPAC NameN,N-dibutyl-2-[2-[2-(dibutylamino)-2-sulfanylideneethoxy]ethoxy]ethanethioamide
SMILESCCCCN(CCCC)C(=S)COCCOCC(=S)N(CCCC)CCCC
InChIInChI=1S/C22H44N2O2S2/c1-5-9-13-23(14-10-6-2)21(27)19-25-17-18-26-20-22(28)24(15-11-7-3)16-12-8-4/h5-20H2,1-4H3
InChIKeyNKWPVGBRWCCVGT-UHFFFAOYSA-N
XLogP5.48
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.74
LogP ≤ 55.48
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

2-[2-[2-(didodecylamino)-2-sulfanylideneethoxy]ethoxy]-N,N-didodecylethanethioamide
CID 3511508
N,N-dibutylpropanethioamide
CID 45118577
2-[2-[2-[2-[2-[2-(dipentylamino)-2-sulfanylideneethoxy]phenoxy]ethoxy]ethoxy]phenoxy]-N,N-dipentylethanethioamide
CID 100974997
O-propyl N-butyl-N-ethylcarbamothioate
CID 19870866
N,N-dibutyl-2-propoxyacetamide
CID 48656867
1,1-dibutylthiourea;zinc
CID 175070562
2-[2-[2-(2-butoxyethoxy)ethoxy]ethyl-propylamino]ethanethioamide
CID 104563118
2-butoxyethanethioamide
CID 43267695
Bis(dibutyldithiocarbamato-S,S')copper
CID 156614044
bis(N,N-dibutylcarbamodithioate);nickel(2+)
CID 4523766
cerium(3+);tris(N,N-dibutylcarbamodithioate)
CID 141342374
3-amino-1,1-dibutylthiourea;hydrochloride
CID 131954492

Frequently Asked Questions

What is the IUPAC name of N,N-dibutyl-2-[2-[2-(dibutylamino)-2-sulfanylideneethoxy]ethoxy]ethanethioamide?
The IUPAC name of N,N-dibutyl-2-[2-[2-(dibutylamino)-2-sulfanylideneethoxy]ethoxy]ethanethioamide (CID 615476) is N,N-dibutyl-2-[2-[2-(dibutylamino)-2-sulfanylideneethoxy]ethoxy]ethanethioamide.
What is the SMILES notation for N,N-dibutyl-2-[2-[2-(dibutylamino)-2-sulfanylideneethoxy]ethoxy]ethanethioamide?
The canonical SMILES for N,N-dibutyl-2-[2-[2-(dibutylamino)-2-sulfanylideneethoxy]ethoxy]ethanethioamide is CCCCN(CCCC)C(=S)COCCOCC(=S)N(CCCC)CCCC.
What is the InChIKey of N,N-dibutyl-2-[2-[2-(dibutylamino)-2-sulfanylideneethoxy]ethoxy]ethanethioamide?
The InChIKey is NKWPVGBRWCCVGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H44N2O2S2/c1-5-9-13-23(14-10-6-2)21(27)19-25-17-18-26-20-22(28)24(15-11-7-3)16-12-8-4/h5-20H2,1-4H3.
What are the key properties of N,N-dibutyl-2-[2-[2-(dibutylamino)-2-sulfanylideneethoxy]ethoxy]ethanethioamide?
N,N-dibutyl-2-[2-[2-(dibutylamino)-2-sulfanylideneethoxy]ethoxy]ethanethioamide has a molecular weight of 432.74 g/mol, XLogP of 5.48, 19 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dibutyl-2-[2-[2-(dibutylamino)-2-sulfanylideneethoxy]ethoxy]ethanethioamide is sourced from PubChem (CID 615476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).