5-methyl-1-prop-2-enyl-1,3,5-triazinane-2-thione

C7H13N3S — CID 3710735

IUPAC5-methyl-1-prop-2-enyl-1,3,5-triazinane-2-thione
SMILESC=CCN1CN(C)CNC1=S
InChIInChI=1S/C7H13N3S/c1-3-4-10-6-9(2)5-8-7(10)11/h3H,1,4-6H2,2H3,(H,8,11)
InChIKeyVTURBCGKMIWRLS-UHFFFAOYSA-N
MW171.27 g/mol
LogP0.21
Rot. Bonds2

About 5-methyl-1-prop-2-enyl-1,3,5-triazinane-2-thione

5-methyl-1-prop-2-enyl-1,3,5-triazinane-2-thione (PubChem CID 3710735) has the molecular formula C7H13N3S and a molecular weight of 171.27 g/mol. Its IUPAC name is 5-methyl-1-prop-2-enyl-1,3,5-triazinane-2-thione.

Molecular Properties

Compound Name5-methyl-1-prop-2-enyl-1,3,5-triazinane-2-thione
PubChem CID3710735
Molecular FormulaC7H13N3S
Molecular Weight171.27 g/mol
Exact Mass171.08
IUPAC Name5-methyl-1-prop-2-enyl-1,3,5-triazinane-2-thione
SMILESC=CCN1CN(C)CNC1=S
InChIInChI=1S/C7H13N3S/c1-3-4-10-6-9(2)5-8-7(10)11/h3H,1,4-6H2,2H3,(H,8,11)
InChIKeyVTURBCGKMIWRLS-UHFFFAOYSA-N
XLogP0.21
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.27
LogP ≤ 50.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-1-prop-2-enyl-1,3,5-triazinane-2-thione?
The IUPAC name of 5-methyl-1-prop-2-enyl-1,3,5-triazinane-2-thione (CID 3710735) is 5-methyl-1-prop-2-enyl-1,3,5-triazinane-2-thione.
What is the SMILES notation for 5-methyl-1-prop-2-enyl-1,3,5-triazinane-2-thione?
The canonical SMILES for 5-methyl-1-prop-2-enyl-1,3,5-triazinane-2-thione is C=CCN1CN(C)CNC1=S.
What is the InChIKey of 5-methyl-1-prop-2-enyl-1,3,5-triazinane-2-thione?
The InChIKey is VTURBCGKMIWRLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N3S/c1-3-4-10-6-9(2)5-8-7(10)11/h3H,1,4-6H2,2H3,(H,8,11).
What are the key properties of 5-methyl-1-prop-2-enyl-1,3,5-triazinane-2-thione?
5-methyl-1-prop-2-enyl-1,3,5-triazinane-2-thione has a molecular weight of 171.27 g/mol, XLogP of 0.21, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1-prop-2-enyl-1,3,5-triazinane-2-thione is sourced from PubChem (CID 3710735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).