1-methyl-4-methylidene-5-propan-2-ylpyrimidine-2-thione

C9H14N2S — CID 58287880

IUPAC1-methyl-4-methylidene-5-propan-2-ylpyrimidine-2-thione
SMILESC=C1NC(=S)N(C)C=C1C(C)C
InChIInChI=1S/C9H14N2S/c1-6(2)8-5-11(4)9(12)10-7(8)3/h5-6H,3H2,1-2,4H3,(H,10,12)
InChIKeyGHYDPKZKXSKBII-UHFFFAOYSA-N
MW182.29 g/mol
LogP1.86
Rot. Bonds1

About 1-methyl-4-methylidene-5-propan-2-ylpyrimidine-2-thione

1-methyl-4-methylidene-5-propan-2-ylpyrimidine-2-thione (PubChem CID 58287880) has the molecular formula C9H14N2S and a molecular weight of 182.29 g/mol. Its IUPAC name is 1-methyl-4-methylidene-5-propan-2-ylpyrimidine-2-thione.

Molecular Properties

Compound Name1-methyl-4-methylidene-5-propan-2-ylpyrimidine-2-thione
PubChem CID58287880
Molecular FormulaC9H14N2S
Molecular Weight182.29 g/mol
Exact Mass182.09
IUPAC Name1-methyl-4-methylidene-5-propan-2-ylpyrimidine-2-thione
SMILESC=C1NC(=S)N(C)C=C1C(C)C
InChIInChI=1S/C9H14N2S/c1-6(2)8-5-11(4)9(12)10-7(8)3/h5-6H,3H2,1-2,4H3,(H,10,12)
InChIKeyGHYDPKZKXSKBII-UHFFFAOYSA-N
XLogP1.86
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.29
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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-methyl-4-methylidene-5-propan-2-ylpyrimidine-2-thione?
The IUPAC name of 1-methyl-4-methylidene-5-propan-2-ylpyrimidine-2-thione (CID 58287880) is 1-methyl-4-methylidene-5-propan-2-ylpyrimidine-2-thione.
What is the SMILES notation for 1-methyl-4-methylidene-5-propan-2-ylpyrimidine-2-thione?
The canonical SMILES for 1-methyl-4-methylidene-5-propan-2-ylpyrimidine-2-thione is C=C1NC(=S)N(C)C=C1C(C)C.
What is the InChIKey of 1-methyl-4-methylidene-5-propan-2-ylpyrimidine-2-thione?
The InChIKey is GHYDPKZKXSKBII-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2S/c1-6(2)8-5-11(4)9(12)10-7(8)3/h5-6H,3H2,1-2,4H3,(H,10,12).
What are the key properties of 1-methyl-4-methylidene-5-propan-2-ylpyrimidine-2-thione?
1-methyl-4-methylidene-5-propan-2-ylpyrimidine-2-thione has a molecular weight of 182.29 g/mol, XLogP of 1.86, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-methylidene-5-propan-2-ylpyrimidine-2-thione is sourced from PubChem (CID 58287880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).