5-[4-(4-sulfanylidene-1,3,5-triazinan-1-yl)phenyl]-1,3,5-triazinane-2-thione

C12H16N6S2 — CID 20632652

IUPAC5-[4-(4-sulfanylidene-1,3,5-triazinan-1-yl)phenyl]-1,3,5-triazinane-2-thione
SMILESS=C1NCN(c2ccc(N3CNC(=S)NC3)cc2)CN1
InChIInChI=1S/C12H16N6S2/c19-11-13-5-17(6-14-11)9-1-2-10(4-3-9)18-7-15-12(20)16-8-18/h1-4H,5-8H2,(H2,13,14,19)(H2,15,16,20)
InChIKeyNZLVEFRZCBQOKQ-UHFFFAOYSA-N
MW308.44 g/mol
LogP0.08
Rot. Bonds2

About 5-[4-(4-sulfanylidene-1,3,5-triazinan-1-yl)phenyl]-1,3,5-triazinane-2-thione

5-[4-(4-sulfanylidene-1,3,5-triazinan-1-yl)phenyl]-1,3,5-triazinane-2-thione (PubChem CID 20632652) has the molecular formula C12H16N6S2 and a molecular weight of 308.44 g/mol. Its IUPAC name is 5-[4-(4-sulfanylidene-1,3,5-triazinan-1-yl)phenyl]-1,3,5-triazinane-2-thione.

Molecular Properties

Compound Name5-[4-(4-sulfanylidene-1,3,5-triazinan-1-yl)phenyl]-1,3,5-triazinane-2-thione
PubChem CID20632652
Molecular FormulaC12H16N6S2
Molecular Weight308.44 g/mol
Exact Mass308.09
IUPAC Name5-[4-(4-sulfanylidene-1,3,5-triazinan-1-yl)phenyl]-1,3,5-triazinane-2-thione
SMILESS=C1NCN(c2ccc(N3CNC(=S)NC3)cc2)CN1
InChIInChI=1S/C12H16N6S2/c19-11-13-5-17(6-14-11)9-1-2-10(4-3-9)18-7-15-12(20)16-8-18/h1-4H,5-8H2,(H2,13,14,19)(H2,15,16,20)
InChIKeyNZLVEFRZCBQOKQ-UHFFFAOYSA-N
XLogP0.08
TPSA54.60 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.44
LogP ≤ 50.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(4-sulfanylidene-1,3,5-triazinan-1-yl)phenyl]-1,3,5-triazinane-2-thione?
The IUPAC name of 5-[4-(4-sulfanylidene-1,3,5-triazinan-1-yl)phenyl]-1,3,5-triazinane-2-thione (CID 20632652) is 5-[4-(4-sulfanylidene-1,3,5-triazinan-1-yl)phenyl]-1,3,5-triazinane-2-thione.
What is the SMILES notation for 5-[4-(4-sulfanylidene-1,3,5-triazinan-1-yl)phenyl]-1,3,5-triazinane-2-thione?
The canonical SMILES for 5-[4-(4-sulfanylidene-1,3,5-triazinan-1-yl)phenyl]-1,3,5-triazinane-2-thione is S=C1NCN(c2ccc(N3CNC(=S)NC3)cc2)CN1.
What is the InChIKey of 5-[4-(4-sulfanylidene-1,3,5-triazinan-1-yl)phenyl]-1,3,5-triazinane-2-thione?
The InChIKey is NZLVEFRZCBQOKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N6S2/c19-11-13-5-17(6-14-11)9-1-2-10(4-3-9)18-7-15-12(20)16-8-18/h1-4H,5-8H2,(H2,13,14,19)(H2,15,16,20).
What are the key properties of 5-[4-(4-sulfanylidene-1,3,5-triazinan-1-yl)phenyl]-1,3,5-triazinane-2-thione?
5-[4-(4-sulfanylidene-1,3,5-triazinan-1-yl)phenyl]-1,3,5-triazinane-2-thione has a molecular weight of 308.44 g/mol, XLogP of 0.08, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(4-sulfanylidene-1,3,5-triazinan-1-yl)phenyl]-1,3,5-triazinane-2-thione is sourced from PubChem (CID 20632652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).