(3-oxo-3-phenothiazin-10-ylpropyl) 4-pyridin-2-ylpiperazine-1-carbodithioate

C25H24N4OS3 — CID 134821541

IUPAC(3-oxo-3-phenothiazin-10-ylpropyl) 4-pyridin-2-ylpiperazine-1-carbodithioate
SMILESO=C(CCSC(=S)N1CCN(c2ccccn2)CC1)N1c2ccccc2Sc2ccccc21
InChIInChI=1S/C25H24N4OS3/c30-24(29-19-7-1-3-9-21(19)33-22-10-4-2-8-20(22)29)12-18-32-25(31)28-16-14-27(15-17-28)23-11-5-6-13-26-23/h1-11,13H,12,14-18H2
InChIKeyKEXPLQSIOYLXLR-UHFFFAOYSA-N
MW492.70 g/mol
LogP5.44
Rot. Bonds4

About (3-oxo-3-phenothiazin-10-ylpropyl) 4-pyridin-2-ylpiperazine-1-carbodithioate

(3-oxo-3-phenothiazin-10-ylpropyl) 4-pyridin-2-ylpiperazine-1-carbodithioate (PubChem CID 134821541) has the molecular formula C25H24N4OS3 and a molecular weight of 492.70 g/mol. Its IUPAC name is (3-oxo-3-phenothiazin-10-ylpropyl) 4-pyridin-2-ylpiperazine-1-carbodithioate.

Molecular Properties

Compound Name(3-oxo-3-phenothiazin-10-ylpropyl) 4-pyridin-2-ylpiperazine-1-carbodithioate
PubChem CID134821541
Molecular FormulaC25H24N4OS3
Molecular Weight492.70 g/mol
Exact Mass492.11
IUPAC Name(3-oxo-3-phenothiazin-10-ylpropyl) 4-pyridin-2-ylpiperazine-1-carbodithioate
SMILESO=C(CCSC(=S)N1CCN(c2ccccn2)CC1)N1c2ccccc2Sc2ccccc21
InChIInChI=1S/C25H24N4OS3/c30-24(29-19-7-1-3-9-21(19)33-22-10-4-2-8-20(22)29)12-18-32-25(31)28-16-14-27(15-17-28)23-11-5-6-13-26-23/h1-11,13H,12,14-18H2
InChIKeyKEXPLQSIOYLXLR-UHFFFAOYSA-N
XLogP5.44
TPSA39.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.70
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S,3S)-2,3-dihydroxybutanedioic acid;2-(2-methyl-5-nitroimidazol-1-yl)ethyl 4-pyridin-2-ylpiperazine-1-carbodithioate
CID 45112813
(2E)-2-[(2-chlorophenyl)methylidene]-4-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-1,4-benzothiazin-3-one
CID 46251030
1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
CID 18714915
4-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-1,4-benzothiazin-3-one
CID 17481239
1,2-bis(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 2813993
3-(2-phenoxyethylsulfanyl)-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
CID 86931302
4-amino-1-(4-pyridin-2-ylpiperazin-1-yl)butan-1-one
CID 22692257
2-[(4-chlorophenyl)methylsulfanyl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 78768459
2-(1-adamantylsulfanyl)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 8513676
2-(2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 46352640
2-pyridin-2-yl-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 110696951
3,3-dimethyl-1-(4-pyridin-2-ylpiperazin-1-yl)butan-1-one
CID 17217465

Frequently Asked Questions

What is the IUPAC name of (3-oxo-3-phenothiazin-10-ylpropyl) 4-pyridin-2-ylpiperazine-1-carbodithioate?
The IUPAC name of (3-oxo-3-phenothiazin-10-ylpropyl) 4-pyridin-2-ylpiperazine-1-carbodithioate (CID 134821541) is (3-oxo-3-phenothiazin-10-ylpropyl) 4-pyridin-2-ylpiperazine-1-carbodithioate.
What is the SMILES notation for (3-oxo-3-phenothiazin-10-ylpropyl) 4-pyridin-2-ylpiperazine-1-carbodithioate?
The canonical SMILES for (3-oxo-3-phenothiazin-10-ylpropyl) 4-pyridin-2-ylpiperazine-1-carbodithioate is O=C(CCSC(=S)N1CCN(c2ccccn2)CC1)N1c2ccccc2Sc2ccccc21.
What is the InChIKey of (3-oxo-3-phenothiazin-10-ylpropyl) 4-pyridin-2-ylpiperazine-1-carbodithioate?
The InChIKey is KEXPLQSIOYLXLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4OS3/c30-24(29-19-7-1-3-9-21(19)33-22-10-4-2-8-20(22)29)12-18-32-25(31)28-16-14-27(15-17-28)23-11-5-6-13-26-23/h1-11,13H,12,14-18H2.
What are the key properties of (3-oxo-3-phenothiazin-10-ylpropyl) 4-pyridin-2-ylpiperazine-1-carbodithioate?
(3-oxo-3-phenothiazin-10-ylpropyl) 4-pyridin-2-ylpiperazine-1-carbodithioate has a molecular weight of 492.70 g/mol, XLogP of 5.44, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-oxo-3-phenothiazin-10-ylpropyl) 4-pyridin-2-ylpiperazine-1-carbodithioate is sourced from PubChem (CID 134821541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).