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

C15H15ClN4S — CID 937427

IUPAC1-(3-chlorophenyl)-5-(pyridin-3-ylmethyl)-1,3,5-triazinane-2-thione
SMILESS=C1NCN(Cc2cccnc2)CN1c1cccc(Cl)c1
InChIInChI=1S/C15H15ClN4S/c16-13-4-1-5-14(7-13)20-11-19(10-18-15(20)21)9-12-3-2-6-17-8-12/h1-8H,9-11H2,(H,18,21)
InChIKeySRSGLVUVQHZLOQ-UHFFFAOYSA-N
MW318.83 g/mol
LogP2.85
Rot. Bonds3

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

1-(3-chlorophenyl)-5-(pyridin-3-ylmethyl)-1,3,5-triazinane-2-thione (PubChem CID 937427) has the molecular formula C15H15ClN4S and a molecular weight of 318.83 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-5-(pyridin-3-ylmethyl)-1,3,5-triazinane-2-thione.

Molecular Properties

Compound Name1-(3-chlorophenyl)-5-(pyridin-3-ylmethyl)-1,3,5-triazinane-2-thione
PubChem CID937427
Molecular FormulaC15H15ClN4S
Molecular Weight318.83 g/mol
Exact Mass318.07
IUPAC Name1-(3-chlorophenyl)-5-(pyridin-3-ylmethyl)-1,3,5-triazinane-2-thione
SMILESS=C1NCN(Cc2cccnc2)CN1c1cccc(Cl)c1
InChIInChI=1S/C15H15ClN4S/c16-13-4-1-5-14(7-13)20-11-19(10-18-15(20)21)9-12-3-2-6-17-8-12/h1-8H,9-11H2,(H,18,21)
InChIKeySRSGLVUVQHZLOQ-UHFFFAOYSA-N
XLogP2.85
TPSA31.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.83
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-5-(pyridin-3-ylmethyl)-1,3,5-triazinane-2-thione?
The IUPAC name of 1-(3-chlorophenyl)-5-(pyridin-3-ylmethyl)-1,3,5-triazinane-2-thione (CID 937427) is 1-(3-chlorophenyl)-5-(pyridin-3-ylmethyl)-1,3,5-triazinane-2-thione.
What is the SMILES notation for 1-(3-chlorophenyl)-5-(pyridin-3-ylmethyl)-1,3,5-triazinane-2-thione?
The canonical SMILES for 1-(3-chlorophenyl)-5-(pyridin-3-ylmethyl)-1,3,5-triazinane-2-thione is S=C1NCN(Cc2cccnc2)CN1c1cccc(Cl)c1.
What is the InChIKey of 1-(3-chlorophenyl)-5-(pyridin-3-ylmethyl)-1,3,5-triazinane-2-thione?
The InChIKey is SRSGLVUVQHZLOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN4S/c16-13-4-1-5-14(7-13)20-11-19(10-18-15(20)21)9-12-3-2-6-17-8-12/h1-8H,9-11H2,(H,18,21).
What are the key properties of 1-(3-chlorophenyl)-5-(pyridin-3-ylmethyl)-1,3,5-triazinane-2-thione?
1-(3-chlorophenyl)-5-(pyridin-3-ylmethyl)-1,3,5-triazinane-2-thione has a molecular weight of 318.83 g/mol, XLogP of 2.85, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-5-(pyridin-3-ylmethyl)-1,3,5-triazinane-2-thione is sourced from PubChem (CID 937427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).