4-(dimethylamino)-3-[[2-[[2-(dimethylamino)-5-hydroxyphenyl]methylsulfanyl]-5,5-dimethylimidazol-4-yl]sulfanylmethyl]phenol

C23H30N4O2S2 — CID 18934829

IUPAC4-(dimethylamino)-3-[[2-[[2-(dimethylamino)-5-hydroxyphenyl]methylsulfanyl]-5,5-dimethylimidazol-4-yl]sulfanylmethyl]phenol
SMILESCN(C)c1ccc(O)cc1CSC1=NC(C)(C)C(SCc2cc(O)ccc2N(C)C)=N1
InChIInChI=1S/C23H30N4O2S2/c1-23(2)21(30-13-15-11-17(28)7-9-19(15)26(3)4)24-22(25-23)31-14-16-12-18(29)8-10-20(16)27(5)6/h7-12,28-29H,13-14H2,1-6H3
InChIKeyJTOREBBZGKYIMX-UHFFFAOYSA-N
MW458.65 g/mol
LogP4.94
Rot. Bonds6

About 4-(dimethylamino)-3-[[2-[[2-(dimethylamino)-5-hydroxyphenyl]methylsulfanyl]-5,5-dimethylimidazol-4-yl]sulfanylmethyl]phenol

4-(dimethylamino)-3-[[2-[[2-(dimethylamino)-5-hydroxyphenyl]methylsulfanyl]-5,5-dimethylimidazol-4-yl]sulfanylmethyl]phenol (PubChem CID 18934829) has the molecular formula C23H30N4O2S2 and a molecular weight of 458.65 g/mol. Its IUPAC name is 4-(dimethylamino)-3-[[2-[[2-(dimethylamino)-5-hydroxyphenyl]methylsulfanyl]-5,5-dimethylimidazol-4-yl]sulfanylmethyl]phenol.

Molecular Properties

Compound Name4-(dimethylamino)-3-[[2-[[2-(dimethylamino)-5-hydroxyphenyl]methylsulfanyl]-5,5-dimethylimidazol-4-yl]sulfanylmethyl]phenol
PubChem CID18934829
Molecular FormulaC23H30N4O2S2
Molecular Weight458.65 g/mol
Exact Mass458.18
IUPAC Name4-(dimethylamino)-3-[[2-[[2-(dimethylamino)-5-hydroxyphenyl]methylsulfanyl]-5,5-dimethylimidazol-4-yl]sulfanylmethyl]phenol
SMILESCN(C)c1ccc(O)cc1CSC1=NC(C)(C)C(SCc2cc(O)ccc2N(C)C)=N1
InChIInChI=1S/C23H30N4O2S2/c1-23(2)21(30-13-15-11-17(28)7-9-19(15)26(3)4)24-22(25-23)31-14-16-12-18(29)8-10-20(16)27(5)6/h7-12,28-29H,13-14H2,1-6H3
InChIKeyJTOREBBZGKYIMX-UHFFFAOYSA-N
XLogP4.94
TPSA71.66 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.65
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-(dimethylamino)-3-[[2-[[2-(dimethylamino)-5-hydroxyphenyl]methylsulfanyl]-5,5-dimethylimidazol-4-yl]sulfanylmethyl]phenol?
The IUPAC name of 4-(dimethylamino)-3-[[2-[[2-(dimethylamino)-5-hydroxyphenyl]methylsulfanyl]-5,5-dimethylimidazol-4-yl]sulfanylmethyl]phenol (CID 18934829) is 4-(dimethylamino)-3-[[2-[[2-(dimethylamino)-5-hydroxyphenyl]methylsulfanyl]-5,5-dimethylimidazol-4-yl]sulfanylmethyl]phenol.
What is the SMILES notation for 4-(dimethylamino)-3-[[2-[[2-(dimethylamino)-5-hydroxyphenyl]methylsulfanyl]-5,5-dimethylimidazol-4-yl]sulfanylmethyl]phenol?
The canonical SMILES for 4-(dimethylamino)-3-[[2-[[2-(dimethylamino)-5-hydroxyphenyl]methylsulfanyl]-5,5-dimethylimidazol-4-yl]sulfanylmethyl]phenol is CN(C)c1ccc(O)cc1CSC1=NC(C)(C)C(SCc2cc(O)ccc2N(C)C)=N1.
What is the InChIKey of 4-(dimethylamino)-3-[[2-[[2-(dimethylamino)-5-hydroxyphenyl]methylsulfanyl]-5,5-dimethylimidazol-4-yl]sulfanylmethyl]phenol?
The InChIKey is JTOREBBZGKYIMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O2S2/c1-23(2)21(30-13-15-11-17(28)7-9-19(15)26(3)4)24-22(25-23)31-14-16-12-18(29)8-10-20(16)27(5)6/h7-12,28-29H,13-14H2,1-6H3.
What are the key properties of 4-(dimethylamino)-3-[[2-[[2-(dimethylamino)-5-hydroxyphenyl]methylsulfanyl]-5,5-dimethylimidazol-4-yl]sulfanylmethyl]phenol?
4-(dimethylamino)-3-[[2-[[2-(dimethylamino)-5-hydroxyphenyl]methylsulfanyl]-5,5-dimethylimidazol-4-yl]sulfanylmethyl]phenol has a molecular weight of 458.65 g/mol, XLogP of 4.94, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dimethylamino)-3-[[2-[[2-(dimethylamino)-5-hydroxyphenyl]methylsulfanyl]-5,5-dimethylimidazol-4-yl]sulfanylmethyl]phenol is sourced from PubChem (CID 18934829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).