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

C11H22N6S2 — CID 20632656

IUPAC5-methyl-4-[3-(1-methyl-4-sulfanylidene-1,3,5-triazinan-2-yl)propyl]-1,3,5-triazinane-2-thione
SMILESCN1CNC(=S)NC1CCCC1NC(=S)NCN1C
InChIInChI=1S/C11H22N6S2/c1-16-6-12-10(18)14-8(16)4-3-5-9-15-11(19)13-7-17(9)2/h8-9H,3-7H2,1-2H3,(H2,12,14,18)(H2,13,15,19)
InChIKeyVRRVAUKXSRYKMK-UHFFFAOYSA-N
MW302.47 g/mol
LogP-0.46
Rot. Bonds4

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

5-methyl-4-[3-(1-methyl-4-sulfanylidene-1,3,5-triazinan-2-yl)propyl]-1,3,5-triazinane-2-thione (PubChem CID 20632656) has the molecular formula C11H22N6S2 and a molecular weight of 302.47 g/mol. Its IUPAC name is 5-methyl-4-[3-(1-methyl-4-sulfanylidene-1,3,5-triazinan-2-yl)propyl]-1,3,5-triazinane-2-thione.

Molecular Properties

Compound Name5-methyl-4-[3-(1-methyl-4-sulfanylidene-1,3,5-triazinan-2-yl)propyl]-1,3,5-triazinane-2-thione
PubChem CID20632656
Molecular FormulaC11H22N6S2
Molecular Weight302.47 g/mol
Exact Mass302.13
IUPAC Name5-methyl-4-[3-(1-methyl-4-sulfanylidene-1,3,5-triazinan-2-yl)propyl]-1,3,5-triazinane-2-thione
SMILESCN1CNC(=S)NC1CCCC1NC(=S)NCN1C
InChIInChI=1S/C11H22N6S2/c1-16-6-12-10(18)14-8(16)4-3-5-9-15-11(19)13-7-17(9)2/h8-9H,3-7H2,1-2H3,(H2,12,14,18)(H2,13,15,19)
InChIKeyVRRVAUKXSRYKMK-UHFFFAOYSA-N
XLogP-0.46
TPSA54.60 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.47
LogP ≤ 5-0.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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-methyl-4-[3-(1-methyl-4-sulfanylidene-1,3,5-triazinan-2-yl)propyl]-1,3,5-triazinane-2-thione?
The IUPAC name of 5-methyl-4-[3-(1-methyl-4-sulfanylidene-1,3,5-triazinan-2-yl)propyl]-1,3,5-triazinane-2-thione (CID 20632656) is 5-methyl-4-[3-(1-methyl-4-sulfanylidene-1,3,5-triazinan-2-yl)propyl]-1,3,5-triazinane-2-thione.
What is the SMILES notation for 5-methyl-4-[3-(1-methyl-4-sulfanylidene-1,3,5-triazinan-2-yl)propyl]-1,3,5-triazinane-2-thione?
The canonical SMILES for 5-methyl-4-[3-(1-methyl-4-sulfanylidene-1,3,5-triazinan-2-yl)propyl]-1,3,5-triazinane-2-thione is CN1CNC(=S)NC1CCCC1NC(=S)NCN1C.
What is the InChIKey of 5-methyl-4-[3-(1-methyl-4-sulfanylidene-1,3,5-triazinan-2-yl)propyl]-1,3,5-triazinane-2-thione?
The InChIKey is VRRVAUKXSRYKMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N6S2/c1-16-6-12-10(18)14-8(16)4-3-5-9-15-11(19)13-7-17(9)2/h8-9H,3-7H2,1-2H3,(H2,12,14,18)(H2,13,15,19).
What are the key properties of 5-methyl-4-[3-(1-methyl-4-sulfanylidene-1,3,5-triazinan-2-yl)propyl]-1,3,5-triazinane-2-thione?
5-methyl-4-[3-(1-methyl-4-sulfanylidene-1,3,5-triazinan-2-yl)propyl]-1,3,5-triazinane-2-thione has a molecular weight of 302.47 g/mol, XLogP of -0.46, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-[3-(1-methyl-4-sulfanylidene-1,3,5-triazinan-2-yl)propyl]-1,3,5-triazinane-2-thione is sourced from PubChem (CID 20632656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).