2-[5-(dibutylamino)-2-[3-[4-(dibutylamino)-2-hydroxyphenyl]-2,4-dihydroxycyclobuta-1,3-dien-1-yl]phenoxy]ethyl N,N-diethylcarbamodithioate

C39H59N3O4S2 — CID 122233576

IUPAC2-[5-(dibutylamino)-2-[3-[4-(dibutylamino)-2-hydroxyphenyl]-2,4-dihydroxycyclobuta-1,3-dien-1-yl]phenoxy]ethyl N,N-diethylcarbamodithioate
SMILESCCCCN(CCCC)c1ccc(C2=C(O)C(c3ccc(N(CCCC)CCCC)cc3OCCSC(=S)N(CC)CC)=C2O)c(O)c1
InChIInChI=1S/C39H59N3O4S2/c1-7-13-21-41(22-14-8-2)29-17-19-31(33(43)27-29)35-37(44)36(38(35)45)32-20-18-30(42(23-15-9-3)24-16-10-4)28-34(32)46-25-26-48-39(47)40(11-5)12-6/h17-20,27-28,43-45H,7-16,21-26H2,1-6H3
InChIKeyVOSYTRPGQGKDFH-UHFFFAOYSA-N
MW698.05 g/mol
LogP10.20
Rot. Bonds22

About 2-[5-(dibutylamino)-2-[3-[4-(dibutylamino)-2-hydroxyphenyl]-2,4-dihydroxycyclobuta-1,3-dien-1-yl]phenoxy]ethyl N,N-diethylcarbamodithioate

2-[5-(dibutylamino)-2-[3-[4-(dibutylamino)-2-hydroxyphenyl]-2,4-dihydroxycyclobuta-1,3-dien-1-yl]phenoxy]ethyl N,N-diethylcarbamodithioate (PubChem CID 122233576) has the molecular formula C39H59N3O4S2 and a molecular weight of 698.05 g/mol. Its IUPAC name is 2-[5-(dibutylamino)-2-[3-[4-(dibutylamino)-2-hydroxyphenyl]-2,4-dihydroxycyclobuta-1,3-dien-1-yl]phenoxy]ethyl N,N-diethylcarbamodithioate.

Molecular Properties

Compound Name2-[5-(dibutylamino)-2-[3-[4-(dibutylamino)-2-hydroxyphenyl]-2,4-dihydroxycyclobuta-1,3-dien-1-yl]phenoxy]ethyl N,N-diethylcarbamodithioate
PubChem CID122233576
Molecular FormulaC39H59N3O4S2
Molecular Weight698.05 g/mol
Exact Mass697.39
IUPAC Name2-[5-(dibutylamino)-2-[3-[4-(dibutylamino)-2-hydroxyphenyl]-2,4-dihydroxycyclobuta-1,3-dien-1-yl]phenoxy]ethyl N,N-diethylcarbamodithioate
SMILESCCCCN(CCCC)c1ccc(C2=C(O)C(c3ccc(N(CCCC)CCCC)cc3OCCSC(=S)N(CC)CC)=C2O)c(O)c1
InChIInChI=1S/C39H59N3O4S2/c1-7-13-21-41(22-14-8-2)29-17-19-31(33(43)27-29)35-37(44)36(38(35)45)32-20-18-30(42(23-15-9-3)24-16-10-4)28-34(32)46-25-26-48-39(47)40(11-5)12-6/h17-20,27-28,43-45H,7-16,21-26H2,1-6H3
InChIKeyVOSYTRPGQGKDFH-UHFFFAOYSA-N
XLogP10.20
TPSA79.64 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds22
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.05
LogP ≤ 510.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-[4-[3-[4-(dipropylamino)-2-hydroxyphenyl]-2,4-dihydroxycyclobuta-1,3-dien-1-yl]-3-hydroxy-N-propylanilino]propyl-triethylazanium
CID 176885804
2,4-bis[2-butoxy-4-(2-hydroxyethyl)phenyl]cyclobuta-1,3-diene-1,3-diol
CID 172715824
2-(2-aminoethyl)-5-(dibutylamino)phenol
CID 170868882
2-butoxy-4-(dibutylamino)benzenediazonium hexafluorophosphate
CID 19760814
(E)-2,3-bis[[4-(dibutylamino)-2-pentoxyphenyl]methylideneamino]but-2-enedinitrile
CID 102203350
1-N,1-N-dibutyl-4-N,4-N-bis[4-[butyl(4,4,4-trifluorobutyl)amino]phenyl]benzene-1,4-diamine
CID 58480980
dibutylcarbamothioylsulfanyl N,N-dibutylcarbamodithioate;diethylcarbamothioylsulfanyl N,N-diethylcarbamodithioate
CID 90091780
3-butoxy-4-[2-[2-butoxy-4-(diethylamino)phenyl]-3-methylphenyl]-N,N-diethylaniline
CID 20537794
2-chloro-4-(dibutylamino)benzenecarbothioamide
CID 63518017
(6Z)-3-(dibutylamino)-6-[3-[4-(dibutylamino)-2-hydroxyphenyl]-4-oxo-2-sulfanylcyclobut-2-en-1-ylidene]cyclohexa-2,4-dien-1-one
CID 177401248
2-(4-amino-N-ethyl-3-propoxyanilino)ethanol
CID 63670341
[(6Z)-6-[3-[4-(dioctylamino)-2-hydroxyphenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-3-pyridinylidene]-dioctylazanium
CID 173464905

Frequently Asked Questions

What is the IUPAC name of 2-[5-(dibutylamino)-2-[3-[4-(dibutylamino)-2-hydroxyphenyl]-2,4-dihydroxycyclobuta-1,3-dien-1-yl]phenoxy]ethyl N,N-diethylcarbamodithioate?
The IUPAC name of 2-[5-(dibutylamino)-2-[3-[4-(dibutylamino)-2-hydroxyphenyl]-2,4-dihydroxycyclobuta-1,3-dien-1-yl]phenoxy]ethyl N,N-diethylcarbamodithioate (CID 122233576) is 2-[5-(dibutylamino)-2-[3-[4-(dibutylamino)-2-hydroxyphenyl]-2,4-dihydroxycyclobuta-1,3-dien-1-yl]phenoxy]ethyl N,N-diethylcarbamodithioate.
What is the SMILES notation for 2-[5-(dibutylamino)-2-[3-[4-(dibutylamino)-2-hydroxyphenyl]-2,4-dihydroxycyclobuta-1,3-dien-1-yl]phenoxy]ethyl N,N-diethylcarbamodithioate?
The canonical SMILES for 2-[5-(dibutylamino)-2-[3-[4-(dibutylamino)-2-hydroxyphenyl]-2,4-dihydroxycyclobuta-1,3-dien-1-yl]phenoxy]ethyl N,N-diethylcarbamodithioate is CCCCN(CCCC)c1ccc(C2=C(O)C(c3ccc(N(CCCC)CCCC)cc3OCCSC(=S)N(CC)CC)=C2O)c(O)c1.
What is the InChIKey of 2-[5-(dibutylamino)-2-[3-[4-(dibutylamino)-2-hydroxyphenyl]-2,4-dihydroxycyclobuta-1,3-dien-1-yl]phenoxy]ethyl N,N-diethylcarbamodithioate?
The InChIKey is VOSYTRPGQGKDFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H59N3O4S2/c1-7-13-21-41(22-14-8-2)29-17-19-31(33(43)27-29)35-37(44)36(38(35)45)32-20-18-30(42(23-15-9-3)24-16-10-4)28-34(32)46-25-26-48-39(47)40(11-5)12-6/h17-20,27-28,43-45H,7-16,21-26H2,1-6H3.
What are the key properties of 2-[5-(dibutylamino)-2-[3-[4-(dibutylamino)-2-hydroxyphenyl]-2,4-dihydroxycyclobuta-1,3-dien-1-yl]phenoxy]ethyl N,N-diethylcarbamodithioate?
2-[5-(dibutylamino)-2-[3-[4-(dibutylamino)-2-hydroxyphenyl]-2,4-dihydroxycyclobuta-1,3-dien-1-yl]phenoxy]ethyl N,N-diethylcarbamodithioate has a molecular weight of 698.05 g/mol, XLogP of 10.20, 22 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(dibutylamino)-2-[3-[4-(dibutylamino)-2-hydroxyphenyl]-2,4-dihydroxycyclobuta-1,3-dien-1-yl]phenoxy]ethyl N,N-diethylcarbamodithioate is sourced from PubChem (CID 122233576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).