5-[[bis(2-hydroxyethyl)amino]methyl]-2-sulfanylidene-1H-pyrimidin-4-one

C9H15N3O3S — CID 3463736

IUPAC5-[[bis(2-hydroxyethyl)amino]methyl]-2-sulfanylidene-1H-pyrimidin-4-one
SMILESO=c1[nH]c(=S)[nH]cc1CN(CCO)CCO
InChIInChI=1S/C9H15N3O3S/c13-3-1-12(2-4-14)6-7-5-10-9(16)11-8(7)15/h5,13-14H,1-4,6H2,(H2,10,11,15,16)
InChIKeyXPBYVKBZOUZBBB-UHFFFAOYSA-N
MW245.30 g/mol
LogP-0.78
Rot. Bonds6

About 5-[[bis(2-hydroxyethyl)amino]methyl]-2-sulfanylidene-1H-pyrimidin-4-one

5-[[bis(2-hydroxyethyl)amino]methyl]-2-sulfanylidene-1H-pyrimidin-4-one (PubChem CID 3463736) has the molecular formula C9H15N3O3S and a molecular weight of 245.30 g/mol. Its IUPAC name is 5-[[bis(2-hydroxyethyl)amino]methyl]-2-sulfanylidene-1H-pyrimidin-4-one.

Molecular Properties

Compound Name5-[[bis(2-hydroxyethyl)amino]methyl]-2-sulfanylidene-1H-pyrimidin-4-one
PubChem CID3463736
Molecular FormulaC9H15N3O3S
Molecular Weight245.30 g/mol
Exact Mass245.08
IUPAC Name5-[[bis(2-hydroxyethyl)amino]methyl]-2-sulfanylidene-1H-pyrimidin-4-one
SMILESO=c1[nH]c(=S)[nH]cc1CN(CCO)CCO
InChIInChI=1S/C9H15N3O3S/c13-3-1-12(2-4-14)6-7-5-10-9(16)11-8(7)15/h5,13-14H,1-4,6H2,(H2,10,11,15,16)
InChIKeyXPBYVKBZOUZBBB-UHFFFAOYSA-N
XLogP-0.78
TPSA92.35 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.30
LogP ≤ 5-0.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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-[[bis(2-hydroxyethyl)amino]methyl]-2-sulfanylidene-1H-pyrimidin-4-one?
The IUPAC name of 5-[[bis(2-hydroxyethyl)amino]methyl]-2-sulfanylidene-1H-pyrimidin-4-one (CID 3463736) is 5-[[bis(2-hydroxyethyl)amino]methyl]-2-sulfanylidene-1H-pyrimidin-4-one.
What is the SMILES notation for 5-[[bis(2-hydroxyethyl)amino]methyl]-2-sulfanylidene-1H-pyrimidin-4-one?
The canonical SMILES for 5-[[bis(2-hydroxyethyl)amino]methyl]-2-sulfanylidene-1H-pyrimidin-4-one is O=c1[nH]c(=S)[nH]cc1CN(CCO)CCO.
What is the InChIKey of 5-[[bis(2-hydroxyethyl)amino]methyl]-2-sulfanylidene-1H-pyrimidin-4-one?
The InChIKey is XPBYVKBZOUZBBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O3S/c13-3-1-12(2-4-14)6-7-5-10-9(16)11-8(7)15/h5,13-14H,1-4,6H2,(H2,10,11,15,16).
What are the key properties of 5-[[bis(2-hydroxyethyl)amino]methyl]-2-sulfanylidene-1H-pyrimidin-4-one?
5-[[bis(2-hydroxyethyl)amino]methyl]-2-sulfanylidene-1H-pyrimidin-4-one has a molecular weight of 245.30 g/mol, XLogP of -0.78, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[bis(2-hydroxyethyl)amino]methyl]-2-sulfanylidene-1H-pyrimidin-4-one is sourced from PubChem (CID 3463736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).