[1-phenyl-3-(6-pyridin-2-yl-3-pyridinyl)propyl] benzenecarbodithioate

C26H22N2S2 — CID 59015060

IUPAC[1-phenyl-3-(6-pyridin-2-yl-3-pyridinyl)propyl] benzenecarbodithioate
SMILESS=C(SC(CCc1ccc(-c2ccccn2)nc1)c1ccccc1)c1ccccc1
InChIInChI=1S/C26H22N2S2/c29-26(22-11-5-2-6-12-22)30-25(21-9-3-1-4-10-21)17-15-20-14-16-24(28-19-20)23-13-7-8-18-27-23/h1-14,16,18-19,25H,15,17H2
InChIKeyNMEXNKQUMZMHSH-UHFFFAOYSA-N
MW426.61 g/mol
LogP6.93
Rot. Bonds7

About [1-phenyl-3-(6-pyridin-2-yl-3-pyridinyl)propyl] benzenecarbodithioate

[1-phenyl-3-(6-pyridin-2-yl-3-pyridinyl)propyl] benzenecarbodithioate (PubChem CID 59015060) has the molecular formula C26H22N2S2 and a molecular weight of 426.61 g/mol. Its IUPAC name is [1-phenyl-3-(6-pyridin-2-yl-3-pyridinyl)propyl] benzenecarbodithioate.

Molecular Properties

Compound Name[1-phenyl-3-(6-pyridin-2-yl-3-pyridinyl)propyl] benzenecarbodithioate
PubChem CID59015060
Molecular FormulaC26H22N2S2
Molecular Weight426.61 g/mol
Exact Mass426.12
IUPAC Name[1-phenyl-3-(6-pyridin-2-yl-3-pyridinyl)propyl] benzenecarbodithioate
SMILESS=C(SC(CCc1ccc(-c2ccccn2)nc1)c1ccccc1)c1ccccc1
InChIInChI=1S/C26H22N2S2/c29-26(22-11-5-2-6-12-22)30-25(21-9-3-1-4-10-21)17-15-20-14-16-24(28-19-20)23-13-7-8-18-27-23/h1-14,16,18-19,25H,15,17H2
InChIKeyNMEXNKQUMZMHSH-UHFFFAOYSA-N
XLogP6.93
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.61
LogP ≤ 56.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ester_B(4)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-phenyl-3-(6-pyridin-2-yl-3-pyridinyl)propyl] benzenecarbodithioate?
The IUPAC name of [1-phenyl-3-(6-pyridin-2-yl-3-pyridinyl)propyl] benzenecarbodithioate (CID 59015060) is [1-phenyl-3-(6-pyridin-2-yl-3-pyridinyl)propyl] benzenecarbodithioate.
What is the SMILES notation for [1-phenyl-3-(6-pyridin-2-yl-3-pyridinyl)propyl] benzenecarbodithioate?
The canonical SMILES for [1-phenyl-3-(6-pyridin-2-yl-3-pyridinyl)propyl] benzenecarbodithioate is S=C(SC(CCc1ccc(-c2ccccn2)nc1)c1ccccc1)c1ccccc1.
What is the InChIKey of [1-phenyl-3-(6-pyridin-2-yl-3-pyridinyl)propyl] benzenecarbodithioate?
The InChIKey is NMEXNKQUMZMHSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N2S2/c29-26(22-11-5-2-6-12-22)30-25(21-9-3-1-4-10-21)17-15-20-14-16-24(28-19-20)23-13-7-8-18-27-23/h1-14,16,18-19,25H,15,17H2.
What are the key properties of [1-phenyl-3-(6-pyridin-2-yl-3-pyridinyl)propyl] benzenecarbodithioate?
[1-phenyl-3-(6-pyridin-2-yl-3-pyridinyl)propyl] benzenecarbodithioate has a molecular weight of 426.61 g/mol, XLogP of 6.93, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-phenyl-3-(6-pyridin-2-yl-3-pyridinyl)propyl] benzenecarbodithioate is sourced from PubChem (CID 59015060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).