5-tert-butyl-1-prop-2-enyl-1,3,5-triazinane-2-thione

C10H19N3S — CID 3765699

IUPAC5-tert-butyl-1-prop-2-enyl-1,3,5-triazinane-2-thione
SMILESC=CCN1CN(C(C)(C)C)CNC1=S
InChIInChI=1S/C10H19N3S/c1-5-6-12-8-13(10(2,3)4)7-11-9(12)14/h5H,1,6-8H2,2-4H3,(H,11,14)
InChIKeySGPQDZXHPQSWLS-UHFFFAOYSA-N
MW213.35 g/mol
LogP1.38
Rot. Bonds2

About 5-tert-butyl-1-prop-2-enyl-1,3,5-triazinane-2-thione

5-tert-butyl-1-prop-2-enyl-1,3,5-triazinane-2-thione (PubChem CID 3765699) has the molecular formula C10H19N3S and a molecular weight of 213.35 g/mol. Its IUPAC name is 5-tert-butyl-1-prop-2-enyl-1,3,5-triazinane-2-thione.

Molecular Properties

Compound Name5-tert-butyl-1-prop-2-enyl-1,3,5-triazinane-2-thione
PubChem CID3765699
Molecular FormulaC10H19N3S
Molecular Weight213.35 g/mol
Exact Mass213.13
IUPAC Name5-tert-butyl-1-prop-2-enyl-1,3,5-triazinane-2-thione
SMILESC=CCN1CN(C(C)(C)C)CNC1=S
InChIInChI=1S/C10H19N3S/c1-5-6-12-8-13(10(2,3)4)7-11-9(12)14/h5H,1,6-8H2,2-4H3,(H,11,14)
InChIKeySGPQDZXHPQSWLS-UHFFFAOYSA-N
XLogP1.38
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.35
LogP ≤ 51.38
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-tert-butyl-1-prop-2-enyl-1,3,5-triazinane-2-thione?
The IUPAC name of 5-tert-butyl-1-prop-2-enyl-1,3,5-triazinane-2-thione (CID 3765699) is 5-tert-butyl-1-prop-2-enyl-1,3,5-triazinane-2-thione.
What is the SMILES notation for 5-tert-butyl-1-prop-2-enyl-1,3,5-triazinane-2-thione?
The canonical SMILES for 5-tert-butyl-1-prop-2-enyl-1,3,5-triazinane-2-thione is C=CCN1CN(C(C)(C)C)CNC1=S.
What is the InChIKey of 5-tert-butyl-1-prop-2-enyl-1,3,5-triazinane-2-thione?
The InChIKey is SGPQDZXHPQSWLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19N3S/c1-5-6-12-8-13(10(2,3)4)7-11-9(12)14/h5H,1,6-8H2,2-4H3,(H,11,14).
What are the key properties of 5-tert-butyl-1-prop-2-enyl-1,3,5-triazinane-2-thione?
5-tert-butyl-1-prop-2-enyl-1,3,5-triazinane-2-thione has a molecular weight of 213.35 g/mol, XLogP of 1.38, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-1-prop-2-enyl-1,3,5-triazinane-2-thione is sourced from PubChem (CID 3765699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).