3-butyl-4,6,6-trimethyl-1H-pyrimidine-2-thione

C11H20N2S — CID 3034503

IUPAC3-butyl-4,6,6-trimethyl-1H-pyrimidine-2-thione
SMILESCCCCN1C(=S)NC(C)(C)C=C1C
InChIInChI=1S/C11H20N2S/c1-5-6-7-13-9(2)8-11(3,4)12-10(13)14/h8H,5-7H2,1-4H3,(H,12,14)
InChIKeyAUGPKHYVZOGKLQ-UHFFFAOYSA-N
MW212.36 g/mol
LogP2.66
Rot. Bonds3

About 3-butyl-4,6,6-trimethyl-1H-pyrimidine-2-thione

3-butyl-4,6,6-trimethyl-1H-pyrimidine-2-thione (PubChem CID 3034503) has the molecular formula C11H20N2S and a molecular weight of 212.36 g/mol. Its IUPAC name is 3-butyl-4,6,6-trimethyl-1H-pyrimidine-2-thione.

Molecular Properties

Compound Name3-butyl-4,6,6-trimethyl-1H-pyrimidine-2-thione
PubChem CID3034503
Molecular FormulaC11H20N2S
Molecular Weight212.36 g/mol
Exact Mass212.13
IUPAC Name3-butyl-4,6,6-trimethyl-1H-pyrimidine-2-thione
SMILESCCCCN1C(=S)NC(C)(C)C=C1C
InChIInChI=1S/C11H20N2S/c1-5-6-7-13-9(2)8-11(3,4)12-10(13)14/h8H,5-7H2,1-4H3,(H,12,14)
InChIKeyAUGPKHYVZOGKLQ-UHFFFAOYSA-N
XLogP2.66
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.36
LogP ≤ 52.66
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 3-butyl-4,6,6-trimethyl-1H-pyrimidine-2-thione?
The IUPAC name of 3-butyl-4,6,6-trimethyl-1H-pyrimidine-2-thione (CID 3034503) is 3-butyl-4,6,6-trimethyl-1H-pyrimidine-2-thione.
What is the SMILES notation for 3-butyl-4,6,6-trimethyl-1H-pyrimidine-2-thione?
The canonical SMILES for 3-butyl-4,6,6-trimethyl-1H-pyrimidine-2-thione is CCCCN1C(=S)NC(C)(C)C=C1C.
What is the InChIKey of 3-butyl-4,6,6-trimethyl-1H-pyrimidine-2-thione?
The InChIKey is AUGPKHYVZOGKLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2S/c1-5-6-7-13-9(2)8-11(3,4)12-10(13)14/h8H,5-7H2,1-4H3,(H,12,14).
What are the key properties of 3-butyl-4,6,6-trimethyl-1H-pyrimidine-2-thione?
3-butyl-4,6,6-trimethyl-1H-pyrimidine-2-thione has a molecular weight of 212.36 g/mol, XLogP of 2.66, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-4,6,6-trimethyl-1H-pyrimidine-2-thione is sourced from PubChem (CID 3034503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).