5-[(1R)-1,2-diphenylethyl]-1,3,5-triazinane-2-thione

C17H19N3S — CID 6934443

IUPAC5-[(1R)-1,2-diphenylethyl]-1,3,5-triazinane-2-thione
SMILESS=C1NCN([C@H](Cc2ccccc2)c2ccccc2)CN1
InChIInChI=1S/C17H19N3S/c21-17-18-12-20(13-19-17)16(15-9-5-2-6-10-15)11-14-7-3-1-4-8-14/h1-10,16H,11-13H2,(H2,18,19,21)/t16-/m1/s1
InChIKeyVHTUUHBKUWRLHR-MRXNPFEDSA-N
MW297.43 g/mol
LogP2.67
Rot. Bonds4

About 5-[(1R)-1,2-diphenylethyl]-1,3,5-triazinane-2-thione

5-[(1R)-1,2-diphenylethyl]-1,3,5-triazinane-2-thione (PubChem CID 6934443) has the molecular formula C17H19N3S and a molecular weight of 297.43 g/mol. Its IUPAC name is 5-[(1R)-1,2-diphenylethyl]-1,3,5-triazinane-2-thione.

Molecular Properties

Compound Name5-[(1R)-1,2-diphenylethyl]-1,3,5-triazinane-2-thione
PubChem CID6934443
Molecular FormulaC17H19N3S
Molecular Weight297.43 g/mol
Exact Mass297.13
IUPAC Name5-[(1R)-1,2-diphenylethyl]-1,3,5-triazinane-2-thione
SMILESS=C1NCN([C@H](Cc2ccccc2)c2ccccc2)CN1
InChIInChI=1S/C17H19N3S/c21-17-18-12-20(13-19-17)16(15-9-5-2-6-10-15)11-14-7-3-1-4-8-14/h1-10,16H,11-13H2,(H2,18,19,21)/t16-/m1/s1
InChIKeyVHTUUHBKUWRLHR-MRXNPFEDSA-N
XLogP2.67
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.43
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 5-[(1R)-1,2-diphenylethyl]-1,3,5-triazinane-2-thione?
The IUPAC name of 5-[(1R)-1,2-diphenylethyl]-1,3,5-triazinane-2-thione (CID 6934443) is 5-[(1R)-1,2-diphenylethyl]-1,3,5-triazinane-2-thione.
What is the SMILES notation for 5-[(1R)-1,2-diphenylethyl]-1,3,5-triazinane-2-thione?
The canonical SMILES for 5-[(1R)-1,2-diphenylethyl]-1,3,5-triazinane-2-thione is S=C1NCN([C@H](Cc2ccccc2)c2ccccc2)CN1.
What is the InChIKey of 5-[(1R)-1,2-diphenylethyl]-1,3,5-triazinane-2-thione?
The InChIKey is VHTUUHBKUWRLHR-MRXNPFEDSA-N. The full InChI is InChI=1S/C17H19N3S/c21-17-18-12-20(13-19-17)16(15-9-5-2-6-10-15)11-14-7-3-1-4-8-14/h1-10,16H,11-13H2,(H2,18,19,21)/t16-/m1/s1.
What are the key properties of 5-[(1R)-1,2-diphenylethyl]-1,3,5-triazinane-2-thione?
5-[(1R)-1,2-diphenylethyl]-1,3,5-triazinane-2-thione has a molecular weight of 297.43 g/mol, XLogP of 2.67, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1R)-1,2-diphenylethyl]-1,3,5-triazinane-2-thione is sourced from PubChem (CID 6934443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).