ethane;5-methyl-2-sulfanylidene-1H-pyrimidin-4-one

C7H12N2OS — CID 156733967

IUPACethane;5-methyl-2-sulfanylidene-1H-pyrimidin-4-one
SMILESCC.Cc1c[nH]c(=S)[nH]c1=O
InChIInChI=1S/C5H6N2OS.C2H6/c1-3-2-6-5(9)7-4(3)8;1-2/h2H,1H3,(H2,6,7,8,9);1-2H3
InChIKeyKPPYZNIRSFAXOW-UHFFFAOYSA-N
MW172.25 g/mol
LogP1.77
Rot. Bonds

About ethane;5-methyl-2-sulfanylidene-1H-pyrimidin-4-one

ethane;5-methyl-2-sulfanylidene-1H-pyrimidin-4-one (PubChem CID 156733967) has the molecular formula C7H12N2OS and a molecular weight of 172.25 g/mol. Its IUPAC name is ethane;5-methyl-2-sulfanylidene-1H-pyrimidin-4-one.

Molecular Properties

Compound Nameethane;5-methyl-2-sulfanylidene-1H-pyrimidin-4-one
PubChem CID156733967
Molecular FormulaC7H12N2OS
Molecular Weight172.25 g/mol
Exact Mass172.07
IUPAC Nameethane;5-methyl-2-sulfanylidene-1H-pyrimidin-4-one
SMILESCC.Cc1c[nH]c(=S)[nH]c1=O
InChIInChI=1S/C5H6N2OS.C2H6/c1-3-2-6-5(9)7-4(3)8;1-2/h2H,1H3,(H2,6,7,8,9);1-2H3
InChIKeyKPPYZNIRSFAXOW-UHFFFAOYSA-N
XLogP1.77
TPSA48.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.25
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

CID 172781007
CID 172781007
5-hydroxy-2-sulfanylidene-1H-pyrimidin-4-one;yttrium
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CID 139062604
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CID 165091537
5-(1-aminoethyl)-2-sulfanylidene-1H-pyrimidin-4-one
CID 87997783
5-(methoxyamino)-2-sulfanylidene-1H-pyrimidin-4-one
CID 141228009
4-methyl-1,3-dihydroimidazole-2-thione;molecular hydrogen
CID 143389017
5-methyl-1H-pyrimidine-2,4-dione;oxalic acid
CID 163712906
ethyl 2-(4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)acetate
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CID 13330680

Frequently Asked Questions

What is the IUPAC name of ethane;5-methyl-2-sulfanylidene-1H-pyrimidin-4-one?
The IUPAC name of ethane;5-methyl-2-sulfanylidene-1H-pyrimidin-4-one (CID 156733967) is ethane;5-methyl-2-sulfanylidene-1H-pyrimidin-4-one.
What is the SMILES notation for ethane;5-methyl-2-sulfanylidene-1H-pyrimidin-4-one?
The canonical SMILES for ethane;5-methyl-2-sulfanylidene-1H-pyrimidin-4-one is CC.Cc1c[nH]c(=S)[nH]c1=O.
What is the InChIKey of ethane;5-methyl-2-sulfanylidene-1H-pyrimidin-4-one?
The InChIKey is KPPYZNIRSFAXOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6N2OS.C2H6/c1-3-2-6-5(9)7-4(3)8;1-2/h2H,1H3,(H2,6,7,8,9);1-2H3.
What are the key properties of ethane;5-methyl-2-sulfanylidene-1H-pyrimidin-4-one?
ethane;5-methyl-2-sulfanylidene-1H-pyrimidin-4-one has a molecular weight of 172.25 g/mol, XLogP of 1.77, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;5-methyl-2-sulfanylidene-1H-pyrimidin-4-one is sourced from PubChem (CID 156733967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).