6-tert-butyl-2-methyl-1H-pyrimidine-4-thione

C9H14N2S — CID 106475805

IUPAC6-tert-butyl-2-methyl-1H-pyrimidine-4-thione
SMILESCc1nc(=S)cc(C(C)(C)C)[nH]1
InChIInChI=1S/C9H14N2S/c1-6-10-7(9(2,3)4)5-8(12)11-6/h5H,1-4H3,(H,10,11,12)
InChIKeyTYKYPDQIHNYBPE-UHFFFAOYSA-N
MW182.29 g/mol
LogP2.75
Rot. Bonds

About 6-tert-butyl-2-methyl-1H-pyrimidine-4-thione

6-tert-butyl-2-methyl-1H-pyrimidine-4-thione (PubChem CID 106475805) has the molecular formula C9H14N2S and a molecular weight of 182.29 g/mol. Its IUPAC name is 6-tert-butyl-2-methyl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name6-tert-butyl-2-methyl-1H-pyrimidine-4-thione
PubChem CID106475805
Molecular FormulaC9H14N2S
Molecular Weight182.29 g/mol
Exact Mass182.09
IUPAC Name6-tert-butyl-2-methyl-1H-pyrimidine-4-thione
SMILESCc1nc(=S)cc(C(C)(C)C)[nH]1
InChIInChI=1S/C9H14N2S/c1-6-10-7(9(2,3)4)5-8(12)11-6/h5H,1-4H3,(H,10,11,12)
InChIKeyTYKYPDQIHNYBPE-UHFFFAOYSA-N
XLogP2.75
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.29
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-Isopropyl-6-methylpyrimidine-4-thiol
CID 7131471
InChI=1/C8H14N2/c1-6-5-8(3,4)10-7(2)9-6/h5H,1-4H3,(H,9,10
CID 13526003
2,4-Dimethyl-5-allyl-6-mercaptopyrimidine
CID 12860325
6-propan-2-yl-2-(2,2,2-trifluoroethyl)-1H-pyrimidine-4-thione
CID 106475328
6-propan-2-yl-2-(3,3,3-trifluoropropyl)-1H-pyrimidine-4-thione
CID 106475352
6-tert-butyl-2-(2,2,2-trifluoroethyl)-1H-pyrimidine-4-thione
CID 106475833
6-ethyl-2-(2,2,2-trifluoroethyl)-1H-pyrimidine-4-thione
CID 106476083
6-propan-2-yl-2-(trifluoromethyl)-1H-pyrimidine-4-thione
CID 106776856
6-tert-butyl-2-(3,3,3-trifluoropropyl)-1H-pyrimidine-4-thione
CID 113839010
2-methyl-6-propan-2-yl-1H-pyrimidine-4-thione
CID 94077036
5-methyl-2,6-di(propan-2-yl)-1H-pyrimidine-4-thione
CID 106517865
2-cyclopropyl-6-ethyl-1H-pyrimidine-4-thione
CID 121602234

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-2-methyl-1H-pyrimidine-4-thione?
The IUPAC name of 6-tert-butyl-2-methyl-1H-pyrimidine-4-thione (CID 106475805) is 6-tert-butyl-2-methyl-1H-pyrimidine-4-thione.
What is the SMILES notation for 6-tert-butyl-2-methyl-1H-pyrimidine-4-thione?
The canonical SMILES for 6-tert-butyl-2-methyl-1H-pyrimidine-4-thione is Cc1nc(=S)cc(C(C)(C)C)[nH]1.
What is the InChIKey of 6-tert-butyl-2-methyl-1H-pyrimidine-4-thione?
The InChIKey is TYKYPDQIHNYBPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2S/c1-6-10-7(9(2,3)4)5-8(12)11-6/h5H,1-4H3,(H,10,11,12).
What are the key properties of 6-tert-butyl-2-methyl-1H-pyrimidine-4-thione?
6-tert-butyl-2-methyl-1H-pyrimidine-4-thione has a molecular weight of 182.29 g/mol, XLogP of 2.75, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-2-methyl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106475805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).