6-methyl-4-propan-2-yl-3,4-dihydro-1H-pyrimidine-2-thione

C8H14N2S — CID 122188618

IUPAC6-methyl-4-propan-2-yl-3,4-dihydro-1H-pyrimidine-2-thione
SMILESCC1=CC(C(C)C)NC(=S)N1
InChIInChI=1S/C8H14N2S/c1-5(2)7-4-6(3)9-8(11)10-7/h4-5,7H,1-3H3,(H2,9,10,11)
InChIKeyVUXBOJSYASZPBI-UHFFFAOYSA-N
MW170.28 g/mol
LogP1.39
Rot. Bonds1

About 6-methyl-4-propan-2-yl-3,4-dihydro-1H-pyrimidine-2-thione

6-methyl-4-propan-2-yl-3,4-dihydro-1H-pyrimidine-2-thione (PubChem CID 122188618) has the molecular formula C8H14N2S and a molecular weight of 170.28 g/mol. Its IUPAC name is 6-methyl-4-propan-2-yl-3,4-dihydro-1H-pyrimidine-2-thione.

Molecular Properties

Compound Name6-methyl-4-propan-2-yl-3,4-dihydro-1H-pyrimidine-2-thione
PubChem CID122188618
Molecular FormulaC8H14N2S
Molecular Weight170.28 g/mol
Exact Mass170.09
IUPAC Name6-methyl-4-propan-2-yl-3,4-dihydro-1H-pyrimidine-2-thione
SMILESCC1=CC(C(C)C)NC(=S)N1
InChIInChI=1S/C8H14N2S/c1-5(2)7-4-6(3)9-8(11)10-7/h4-5,7H,1-3H3,(H2,9,10,11)
InChIKeyVUXBOJSYASZPBI-UHFFFAOYSA-N
XLogP1.39
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.28
LogP ≤ 51.39
H-Bond Donors ≤ 52
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 6-methyl-4-propan-2-yl-3,4-dihydro-1H-pyrimidine-2-thione?
The IUPAC name of 6-methyl-4-propan-2-yl-3,4-dihydro-1H-pyrimidine-2-thione (CID 122188618) is 6-methyl-4-propan-2-yl-3,4-dihydro-1H-pyrimidine-2-thione.
What is the SMILES notation for 6-methyl-4-propan-2-yl-3,4-dihydro-1H-pyrimidine-2-thione?
The canonical SMILES for 6-methyl-4-propan-2-yl-3,4-dihydro-1H-pyrimidine-2-thione is CC1=CC(C(C)C)NC(=S)N1.
What is the InChIKey of 6-methyl-4-propan-2-yl-3,4-dihydro-1H-pyrimidine-2-thione?
The InChIKey is VUXBOJSYASZPBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2S/c1-5(2)7-4-6(3)9-8(11)10-7/h4-5,7H,1-3H3,(H2,9,10,11).
What are the key properties of 6-methyl-4-propan-2-yl-3,4-dihydro-1H-pyrimidine-2-thione?
6-methyl-4-propan-2-yl-3,4-dihydro-1H-pyrimidine-2-thione has a molecular weight of 170.28 g/mol, XLogP of 1.39, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-4-propan-2-yl-3,4-dihydro-1H-pyrimidine-2-thione is sourced from PubChem (CID 122188618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).