1,3-bis(2-hydroxyethyl)-4-methyl-4H-pyrimidine-2-thione;hydrochloride

C9H17ClN2O2S — CID 173162368

IUPAC1,3-bis(2-hydroxyethyl)-4-methyl-4H-pyrimidine-2-thione;hydrochloride
SMILESCC1C=CN(CCO)C(=S)N1CCO.Cl
InChIInChI=1S/C9H16N2O2S.ClH/c1-8-2-3-10(4-6-12)9(14)11(8)5-7-13;/h2-3,8,12-13H,4-7H2,1H3;1H
InChIKeySYWHXRVOSYOIKX-UHFFFAOYSA-N
MW252.77 g/mol
LogP0.20
Rot. Bonds4

About 1,3-bis(2-hydroxyethyl)-4-methyl-4H-pyrimidine-2-thione;hydrochloride

1,3-bis(2-hydroxyethyl)-4-methyl-4H-pyrimidine-2-thione;hydrochloride (PubChem CID 173162368) has the molecular formula C9H17ClN2O2S and a molecular weight of 252.77 g/mol. Its IUPAC name is 1,3-bis(2-hydroxyethyl)-4-methyl-4H-pyrimidine-2-thione;hydrochloride.

Molecular Properties

Compound Name1,3-bis(2-hydroxyethyl)-4-methyl-4H-pyrimidine-2-thione;hydrochloride
PubChem CID173162368
Molecular FormulaC9H17ClN2O2S
Molecular Weight252.77 g/mol
Exact Mass252.07
IUPAC Name1,3-bis(2-hydroxyethyl)-4-methyl-4H-pyrimidine-2-thione;hydrochloride
SMILESCC1C=CN(CCO)C(=S)N1CCO.Cl
InChIInChI=1S/C9H16N2O2S.ClH/c1-8-2-3-10(4-6-12)9(14)11(8)5-7-13;/h2-3,8,12-13H,4-7H2,1H3;1H
InChIKeySYWHXRVOSYOIKX-UHFFFAOYSA-N
XLogP0.20
TPSA46.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.77
LogP ≤ 50.20
H-Bond Donors ≤ 52
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 1,3-bis(2-hydroxyethyl)-4-methyl-4H-pyrimidine-2-thione;hydrochloride?
The IUPAC name of 1,3-bis(2-hydroxyethyl)-4-methyl-4H-pyrimidine-2-thione;hydrochloride (CID 173162368) is 1,3-bis(2-hydroxyethyl)-4-methyl-4H-pyrimidine-2-thione;hydrochloride.
What is the SMILES notation for 1,3-bis(2-hydroxyethyl)-4-methyl-4H-pyrimidine-2-thione;hydrochloride?
The canonical SMILES for 1,3-bis(2-hydroxyethyl)-4-methyl-4H-pyrimidine-2-thione;hydrochloride is CC1C=CN(CCO)C(=S)N1CCO.Cl.
What is the InChIKey of 1,3-bis(2-hydroxyethyl)-4-methyl-4H-pyrimidine-2-thione;hydrochloride?
The InChIKey is SYWHXRVOSYOIKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O2S.ClH/c1-8-2-3-10(4-6-12)9(14)11(8)5-7-13;/h2-3,8,12-13H,4-7H2,1H3;1H.
What are the key properties of 1,3-bis(2-hydroxyethyl)-4-methyl-4H-pyrimidine-2-thione;hydrochloride?
1,3-bis(2-hydroxyethyl)-4-methyl-4H-pyrimidine-2-thione;hydrochloride has a molecular weight of 252.77 g/mol, XLogP of 0.20, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(2-hydroxyethyl)-4-methyl-4H-pyrimidine-2-thione;hydrochloride is sourced from PubChem (CID 173162368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).