1-naphthalen-1-yl-5-(pyridin-3-ylmethyl)-1,3,5-triazinane-2-thione

C19H18N4S — CID 951361

IUPAC1-naphthalen-1-yl-5-(pyridin-3-ylmethyl)-1,3,5-triazinane-2-thione
SMILESS=C1NCN(Cc2cccnc2)CN1c1cccc2ccccc12
InChIInChI=1S/C19H18N4S/c24-19-21-13-22(12-15-5-4-10-20-11-15)14-23(19)18-9-3-7-16-6-1-2-8-17(16)18/h1-11H,12-14H2,(H,21,24)
InChIKeyIEIGQULKEVPSBL-UHFFFAOYSA-N
MW334.45 g/mol
LogP3.35
Rot. Bonds3

About 1-naphthalen-1-yl-5-(pyridin-3-ylmethyl)-1,3,5-triazinane-2-thione

1-naphthalen-1-yl-5-(pyridin-3-ylmethyl)-1,3,5-triazinane-2-thione (PubChem CID 951361) has the molecular formula C19H18N4S and a molecular weight of 334.45 g/mol. Its IUPAC name is 1-naphthalen-1-yl-5-(pyridin-3-ylmethyl)-1,3,5-triazinane-2-thione.

Molecular Properties

Compound Name1-naphthalen-1-yl-5-(pyridin-3-ylmethyl)-1,3,5-triazinane-2-thione
PubChem CID951361
Molecular FormulaC19H18N4S
Molecular Weight334.45 g/mol
Exact Mass334.13
IUPAC Name1-naphthalen-1-yl-5-(pyridin-3-ylmethyl)-1,3,5-triazinane-2-thione
SMILESS=C1NCN(Cc2cccnc2)CN1c1cccc2ccccc12
InChIInChI=1S/C19H18N4S/c24-19-21-13-22(12-15-5-4-10-20-11-15)14-23(19)18-9-3-7-16-6-1-2-8-17(16)18/h1-11H,12-14H2,(H,21,24)
InChIKeyIEIGQULKEVPSBL-UHFFFAOYSA-N
XLogP3.35
TPSA31.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.45
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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16-(pyridin-3-ylmethyl)-1,4,7,10,13-pentaoxa-16-azacyclooctadecane
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Frequently Asked Questions

What is the IUPAC name of 1-naphthalen-1-yl-5-(pyridin-3-ylmethyl)-1,3,5-triazinane-2-thione?
The IUPAC name of 1-naphthalen-1-yl-5-(pyridin-3-ylmethyl)-1,3,5-triazinane-2-thione (CID 951361) is 1-naphthalen-1-yl-5-(pyridin-3-ylmethyl)-1,3,5-triazinane-2-thione.
What is the SMILES notation for 1-naphthalen-1-yl-5-(pyridin-3-ylmethyl)-1,3,5-triazinane-2-thione?
The canonical SMILES for 1-naphthalen-1-yl-5-(pyridin-3-ylmethyl)-1,3,5-triazinane-2-thione is S=C1NCN(Cc2cccnc2)CN1c1cccc2ccccc12.
What is the InChIKey of 1-naphthalen-1-yl-5-(pyridin-3-ylmethyl)-1,3,5-triazinane-2-thione?
The InChIKey is IEIGQULKEVPSBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4S/c24-19-21-13-22(12-15-5-4-10-20-11-15)14-23(19)18-9-3-7-16-6-1-2-8-17(16)18/h1-11H,12-14H2,(H,21,24).
What are the key properties of 1-naphthalen-1-yl-5-(pyridin-3-ylmethyl)-1,3,5-triazinane-2-thione?
1-naphthalen-1-yl-5-(pyridin-3-ylmethyl)-1,3,5-triazinane-2-thione has a molecular weight of 334.45 g/mol, XLogP of 3.35, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-naphthalen-1-yl-5-(pyridin-3-ylmethyl)-1,3,5-triazinane-2-thione is sourced from PubChem (CID 951361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).