[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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-pyridin-2-yl-5-[2-(6-pyridin-2-yl-3-pyridinyl)ethyl]pyridine
CID 102191368
3-(6-pyridin-2-yl-3-pyridinyl)propanoic acid
CID 121355469
[3-[4-[2-[2-[[4-[3-(benzenecarbonothioylsulfanyl)-3-[4-(chloromethyl)phenyl]propyl]phenyl]methoxy]ethoxy]ethoxymethyl]phenyl]-1-[4-(chloromethyl)phenyl]propyl] benzenecarbodithioate
CID 121422646
CID 101437421
CID 101437421
bis[(3-phenyl-1-pyridin-4-ylpropyl)sulfanyl]methanethione
CID 58903320
ethane;5-ethyl-2-pyridin-2-ylpyridine
CID 143067787
2-(6-pyridin-2-yl-3-pyridinyl)acetonitrile
CID 121008779
5-(methoxymethyl)-2-pyridin-2-ylpyridine
CID 58454942
4-(6-pyridin-2-yl-3-pyridinyl)butyl prop-2-enoate
CID 11087244
2-phenoxy-N-[(6-pyridin-2-yl-3-pyridinyl)methyl]acetamide
CID 110714395
5-[3-[(6-pyridin-2-yl-3-pyridinyl)methylamino]propyl]pyridin-2-amine
CID 146148338
iridium(3+);2-phenyl-5-[6-(6-phenyl-3-pyridinyl)hexyl]pyridine;2-phenylpyridine
CID 155607489

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).