5-(2-hydroxypropyl)-1,3-dimethyl-1,3,5-triazinane-2-thione

C8H17N3OS — CID 14070320

IUPAC5-(2-hydroxypropyl)-1,3-dimethyl-1,3,5-triazinane-2-thione
SMILESCC(O)CN1CN(C)C(=S)N(C)C1
InChIInChI=1S/C8H17N3OS/c1-7(12)4-11-5-9(2)8(13)10(3)6-11/h7,12H,4-6H2,1-3H3
InChIKeySBDDYPHJOIZJAB-UHFFFAOYSA-N
MW203.31 g/mol
LogP-0.25
Rot. Bonds2

About 5-(2-hydroxypropyl)-1,3-dimethyl-1,3,5-triazinane-2-thione

5-(2-hydroxypropyl)-1,3-dimethyl-1,3,5-triazinane-2-thione (PubChem CID 14070320) has the molecular formula C8H17N3OS and a molecular weight of 203.31 g/mol. Its IUPAC name is 5-(2-hydroxypropyl)-1,3-dimethyl-1,3,5-triazinane-2-thione.

Molecular Properties

Compound Name5-(2-hydroxypropyl)-1,3-dimethyl-1,3,5-triazinane-2-thione
PubChem CID14070320
Molecular FormulaC8H17N3OS
Molecular Weight203.31 g/mol
Exact Mass203.11
IUPAC Name5-(2-hydroxypropyl)-1,3-dimethyl-1,3,5-triazinane-2-thione
SMILESCC(O)CN1CN(C)C(=S)N(C)C1
InChIInChI=1S/C8H17N3OS/c1-7(12)4-11-5-9(2)8(13)10(3)6-11/h7,12H,4-6H2,1-3H3
InChIKeySBDDYPHJOIZJAB-UHFFFAOYSA-N
XLogP-0.25
TPSA29.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.31
LogP ≤ 5-0.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(2-hydroxypropyl)-1,3-dimethyl-1,3,5-triazinane-2-thione?
The IUPAC name of 5-(2-hydroxypropyl)-1,3-dimethyl-1,3,5-triazinane-2-thione (CID 14070320) is 5-(2-hydroxypropyl)-1,3-dimethyl-1,3,5-triazinane-2-thione.
What is the SMILES notation for 5-(2-hydroxypropyl)-1,3-dimethyl-1,3,5-triazinane-2-thione?
The canonical SMILES for 5-(2-hydroxypropyl)-1,3-dimethyl-1,3,5-triazinane-2-thione is CC(O)CN1CN(C)C(=S)N(C)C1.
What is the InChIKey of 5-(2-hydroxypropyl)-1,3-dimethyl-1,3,5-triazinane-2-thione?
The InChIKey is SBDDYPHJOIZJAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17N3OS/c1-7(12)4-11-5-9(2)8(13)10(3)6-11/h7,12H,4-6H2,1-3H3.
What are the key properties of 5-(2-hydroxypropyl)-1,3-dimethyl-1,3,5-triazinane-2-thione?
5-(2-hydroxypropyl)-1,3-dimethyl-1,3,5-triazinane-2-thione has a molecular weight of 203.31 g/mol, XLogP of -0.25, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-hydroxypropyl)-1,3-dimethyl-1,3,5-triazinane-2-thione is sourced from PubChem (CID 14070320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).