6-[[bis(2-hydroxyethyl)hydrazinylidene]methyl]-3-ethyl-5-methyl-2-sulfanylidene-1H-pyrimidin-4-one

C12H20N4O3S — CID 4297878

IUPAC6-[[bis(2-hydroxyethyl)hydrazinylidene]methyl]-3-ethyl-5-methyl-2-sulfanylidene-1H-pyrimidin-4-one
SMILESCCn1c(=S)[nH]c(C=NN(CCO)CCO)c(C)c1=O
InChIInChI=1S/C12H20N4O3S/c1-3-16-11(19)9(2)10(14-12(16)20)8-13-15(4-6-17)5-7-18/h8,17-18H,3-7H2,1-2H3,(H,14,20)
InChIKeyBZBCOWHJWBFIOF-UHFFFAOYSA-N
MW300.38 g/mol
LogP-0.15
Rot. Bonds7

About 6-[[bis(2-hydroxyethyl)hydrazinylidene]methyl]-3-ethyl-5-methyl-2-sulfanylidene-1H-pyrimidin-4-one

6-[[bis(2-hydroxyethyl)hydrazinylidene]methyl]-3-ethyl-5-methyl-2-sulfanylidene-1H-pyrimidin-4-one (PubChem CID 4297878) has the molecular formula C12H20N4O3S and a molecular weight of 300.38 g/mol. Its IUPAC name is 6-[[bis(2-hydroxyethyl)hydrazinylidene]methyl]-3-ethyl-5-methyl-2-sulfanylidene-1H-pyrimidin-4-one.

Molecular Properties

Compound Name6-[[bis(2-hydroxyethyl)hydrazinylidene]methyl]-3-ethyl-5-methyl-2-sulfanylidene-1H-pyrimidin-4-one
PubChem CID4297878
Molecular FormulaC12H20N4O3S
Molecular Weight300.38 g/mol
Exact Mass300.13
IUPAC Name6-[[bis(2-hydroxyethyl)hydrazinylidene]methyl]-3-ethyl-5-methyl-2-sulfanylidene-1H-pyrimidin-4-one
SMILESCCn1c(=S)[nH]c(C=NN(CCO)CCO)c(C)c1=O
InChIInChI=1S/C12H20N4O3S/c1-3-16-11(19)9(2)10(14-12(16)20)8-13-15(4-6-17)5-7-18/h8,17-18H,3-7H2,1-2H3,(H,14,20)
InChIKeyBZBCOWHJWBFIOF-UHFFFAOYSA-N
XLogP-0.15
TPSA93.85 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 5-0.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[[bis(2-hydroxyethyl)hydrazinylidene]methyl]-3-ethyl-5-methyl-2-sulfanylidene-1H-pyrimidin-4-one?
The IUPAC name of 6-[[bis(2-hydroxyethyl)hydrazinylidene]methyl]-3-ethyl-5-methyl-2-sulfanylidene-1H-pyrimidin-4-one (CID 4297878) is 6-[[bis(2-hydroxyethyl)hydrazinylidene]methyl]-3-ethyl-5-methyl-2-sulfanylidene-1H-pyrimidin-4-one.
What is the SMILES notation for 6-[[bis(2-hydroxyethyl)hydrazinylidene]methyl]-3-ethyl-5-methyl-2-sulfanylidene-1H-pyrimidin-4-one?
The canonical SMILES for 6-[[bis(2-hydroxyethyl)hydrazinylidene]methyl]-3-ethyl-5-methyl-2-sulfanylidene-1H-pyrimidin-4-one is CCn1c(=S)[nH]c(C=NN(CCO)CCO)c(C)c1=O.
What is the InChIKey of 6-[[bis(2-hydroxyethyl)hydrazinylidene]methyl]-3-ethyl-5-methyl-2-sulfanylidene-1H-pyrimidin-4-one?
The InChIKey is BZBCOWHJWBFIOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O3S/c1-3-16-11(19)9(2)10(14-12(16)20)8-13-15(4-6-17)5-7-18/h8,17-18H,3-7H2,1-2H3,(H,14,20).
What are the key properties of 6-[[bis(2-hydroxyethyl)hydrazinylidene]methyl]-3-ethyl-5-methyl-2-sulfanylidene-1H-pyrimidin-4-one?
6-[[bis(2-hydroxyethyl)hydrazinylidene]methyl]-3-ethyl-5-methyl-2-sulfanylidene-1H-pyrimidin-4-one has a molecular weight of 300.38 g/mol, XLogP of -0.15, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[bis(2-hydroxyethyl)hydrazinylidene]methyl]-3-ethyl-5-methyl-2-sulfanylidene-1H-pyrimidin-4-one is sourced from PubChem (CID 4297878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).