(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)-(4-pyridin-2-ylpiperazin-1-yl)methanethione

C23H29N3O2S — CID 22074174

IUPAC(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)-(4-pyridin-2-ylpiperazin-1-yl)methanethione
SMILESCc1c(C)c2c(c(C)c1O)CCC(C)(C(=S)N1CCN(c3ccccn3)CC1)O2
InChIInChI=1S/C23H29N3O2S/c1-15-16(2)21-18(17(3)20(15)27)8-9-23(4,28-21)22(29)26-13-11-25(12-14-26)19-7-5-6-10-24-19/h5-7,10,27H,8-9,11-14H2,1-4H3
InChIKeyTZZNBNITPVKRFS-UHFFFAOYSA-N
MW411.57 g/mol
LogP3.95
Rot. Bonds2

About (6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)-(4-pyridin-2-ylpiperazin-1-yl)methanethione

(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)-(4-pyridin-2-ylpiperazin-1-yl)methanethione (PubChem CID 22074174) has the molecular formula C23H29N3O2S and a molecular weight of 411.57 g/mol. Its IUPAC name is (6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)-(4-pyridin-2-ylpiperazin-1-yl)methanethione.

Molecular Properties

Compound Name(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)-(4-pyridin-2-ylpiperazin-1-yl)methanethione
PubChem CID22074174
Molecular FormulaC23H29N3O2S
Molecular Weight411.57 g/mol
Exact Mass411.20
IUPAC Name(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)-(4-pyridin-2-ylpiperazin-1-yl)methanethione
SMILESCc1c(C)c2c(c(C)c1O)CCC(C)(C(=S)N1CCN(c3ccccn3)CC1)O2
InChIInChI=1S/C23H29N3O2S/c1-15-16(2)21-18(17(3)20(15)27)8-9-23(4,28-21)22(29)26-13-11-25(12-14-26)19-7-5-6-10-24-19/h5-7,10,27H,8-9,11-14H2,1-4H3
InChIKeyTZZNBNITPVKRFS-UHFFFAOYSA-N
XLogP3.95
TPSA48.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.57
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 10386024
N-ethyl-6-hydroxy-2,5,7,8-tetramethyl-N-(pyridin-2-ylmethyl)-3,4-dihydrochromene-2-carboxamide
CID 91777750
1-[(2S)-6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl]ethanone
CID 59879197
[(2R)-6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl]-(3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)methanone
CID 97202719
(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)-piperazin-1-ylmethanone;hydrochloride
CID 72950434
N'-[4-[4-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carbonyl)piperazin-1-yl]phenyl]thiophene-2-carboximidamide
CID 18765768
[2,5,7,8-tetramethyl-2-(piperazine-1-carbothioyl)-3,4-dihydrochromen-6-yl] acetate
CID 22074193
3-methyl-4-(4-pyridin-2-ylpiperazine-1-carbonyl)-1-oxaspiro[4.5]dec-3-en-2-one
CID 10760677
(3,5-ditert-butyl-4-hydroxyphenyl)-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 112768640
(2R)-6-hydroxy-N',N',2,5,7,8-hexamethyl-3,4-dihydrochromene-2-carbohydrazide
CID 11779110
(4-methyl-1,3-thiazol-5-yl)-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 110854807
(2-methylfuran-3-yl)-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 801097

Frequently Asked Questions

What is the IUPAC name of (6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)-(4-pyridin-2-ylpiperazin-1-yl)methanethione?
The IUPAC name of (6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)-(4-pyridin-2-ylpiperazin-1-yl)methanethione (CID 22074174) is (6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)-(4-pyridin-2-ylpiperazin-1-yl)methanethione.
What is the SMILES notation for (6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)-(4-pyridin-2-ylpiperazin-1-yl)methanethione?
The canonical SMILES for (6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)-(4-pyridin-2-ylpiperazin-1-yl)methanethione is Cc1c(C)c2c(c(C)c1O)CCC(C)(C(=S)N1CCN(c3ccccn3)CC1)O2.
What is the InChIKey of (6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)-(4-pyridin-2-ylpiperazin-1-yl)methanethione?
The InChIKey is TZZNBNITPVKRFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O2S/c1-15-16(2)21-18(17(3)20(15)27)8-9-23(4,28-21)22(29)26-13-11-25(12-14-26)19-7-5-6-10-24-19/h5-7,10,27H,8-9,11-14H2,1-4H3.
What are the key properties of (6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)-(4-pyridin-2-ylpiperazin-1-yl)methanethione?
(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)-(4-pyridin-2-ylpiperazin-1-yl)methanethione has a molecular weight of 411.57 g/mol, XLogP of 3.95, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)-(4-pyridin-2-ylpiperazin-1-yl)methanethione is sourced from PubChem (CID 22074174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).