2,6-dimethyl-5-prop-2-enyl-1H-pyrimidine-4-thione

C9H12N2S — CID 12860325

IUPAC2,6-dimethyl-5-prop-2-enyl-1H-pyrimidine-4-thione
SMILESC=CCc1c(C)[nH]c(C)nc1=S
InChIInChI=1S/C9H12N2S/c1-4-5-8-6(2)10-7(3)11-9(8)12/h4H,1,5H2,2-3H3,(H,10,11,12)
InChIKeyTWILGMYIGHWIQD-UHFFFAOYSA-N
MW180.28 g/mol
LogP2.48
Rot. Bonds2

About 2,6-dimethyl-5-prop-2-enyl-1H-pyrimidine-4-thione

2,6-dimethyl-5-prop-2-enyl-1H-pyrimidine-4-thione (PubChem CID 12860325) has the molecular formula C9H12N2S and a molecular weight of 180.28 g/mol. Its IUPAC name is 2,6-dimethyl-5-prop-2-enyl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name2,6-dimethyl-5-prop-2-enyl-1H-pyrimidine-4-thione
PubChem CID12860325
Molecular FormulaC9H12N2S
Molecular Weight180.28 g/mol
Exact Mass180.07
IUPAC Name2,6-dimethyl-5-prop-2-enyl-1H-pyrimidine-4-thione
SMILESC=CCc1c(C)[nH]c(C)nc1=S
InChIInChI=1S/C9H12N2S/c1-4-5-8-6(2)10-7(3)11-9(8)12/h4H,1,5H2,2-3H3,(H,10,11,12)
InChIKeyTWILGMYIGHWIQD-UHFFFAOYSA-N
XLogP2.48
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.28
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-6-propan-2-yl-1H-pyrimidine-4-thione
CID 94077036
2-cyclopropyl-6-ethyl-1H-pyrimidine-4-thione
CID 121602234
2,7-dimethyl-7,8-dihydro-1H-quinazoline-4-thione
CID 149895729
2,6-bis(prop-2-enyl)-1H-pyrimidine-4-thione
CID 173440992
6-Ethyl-2-methyl-pyrimidine-4-thiol
CID 64982511
6-ethyl-2-propan-2-yl-1H-pyrimidine-4-thione
CID 94077023
2-propan-2-yl-6-propyl-1H-pyrimidine-4-thione
CID 94077025
2-Methyl-6-propyl-pyrimidine-4-thiol
CID 94077037
5-ethyl-2,6-dimethyl-1H-pyrimidine-4-thione
CID 94077039
6-ethyl-2,5-dimethyl-1H-pyrimidine-4-thione
CID 94077040
2,6-diethyl-1H-pyrimidine-4-thione
CID 94077045
2-Ethyl-6-isopropyl-pyrimidine-4-thiol
CID 94077046

Frequently Asked Questions

What is the IUPAC name of 2,6-dimethyl-5-prop-2-enyl-1H-pyrimidine-4-thione?
The IUPAC name of 2,6-dimethyl-5-prop-2-enyl-1H-pyrimidine-4-thione (CID 12860325) is 2,6-dimethyl-5-prop-2-enyl-1H-pyrimidine-4-thione.
What is the SMILES notation for 2,6-dimethyl-5-prop-2-enyl-1H-pyrimidine-4-thione?
The canonical SMILES for 2,6-dimethyl-5-prop-2-enyl-1H-pyrimidine-4-thione is C=CCc1c(C)[nH]c(C)nc1=S.
What is the InChIKey of 2,6-dimethyl-5-prop-2-enyl-1H-pyrimidine-4-thione?
The InChIKey is TWILGMYIGHWIQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2S/c1-4-5-8-6(2)10-7(3)11-9(8)12/h4H,1,5H2,2-3H3,(H,10,11,12).
What are the key properties of 2,6-dimethyl-5-prop-2-enyl-1H-pyrimidine-4-thione?
2,6-dimethyl-5-prop-2-enyl-1H-pyrimidine-4-thione has a molecular weight of 180.28 g/mol, XLogP of 2.48, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethyl-5-prop-2-enyl-1H-pyrimidine-4-thione is sourced from PubChem (CID 12860325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).