6-tert-butyl-2-propan-2-yl-1H-pyrimidine-4-thione

C11H18N2S — CID 106475854

IUPAC6-tert-butyl-2-propan-2-yl-1H-pyrimidine-4-thione
SMILESCC(C)c1nc(=S)cc(C(C)(C)C)[nH]1
InChIInChI=1S/C11H18N2S/c1-7(2)10-12-8(11(3,4)5)6-9(14)13-10/h6-7H,1-5H3,(H,12,13,14)
InChIKeyAIGBDMQEZMRXDO-UHFFFAOYSA-N
MW210.35 g/mol
LogP3.56
Rot. Bonds1

About 6-tert-butyl-2-propan-2-yl-1H-pyrimidine-4-thione

6-tert-butyl-2-propan-2-yl-1H-pyrimidine-4-thione (PubChem CID 106475854) has the molecular formula C11H18N2S and a molecular weight of 210.35 g/mol. Its IUPAC name is 6-tert-butyl-2-propan-2-yl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name6-tert-butyl-2-propan-2-yl-1H-pyrimidine-4-thione
PubChem CID106475854
Molecular FormulaC11H18N2S
Molecular Weight210.35 g/mol
Exact Mass210.12
IUPAC Name6-tert-butyl-2-propan-2-yl-1H-pyrimidine-4-thione
SMILESCC(C)c1nc(=S)cc(C(C)(C)C)[nH]1
InChIInChI=1S/C11H18N2S/c1-7(2)10-12-8(11(3,4)5)6-9(14)13-10/h6-7H,1-5H3,(H,12,13,14)
InChIKeyAIGBDMQEZMRXDO-UHFFFAOYSA-N
XLogP3.56
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.35
LogP ≤ 53.56
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
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
6-Tert-butyl-2-propan-2-yl-1,4-dihydropyrimidine
CID 91449481
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
2-(2-Methyl-1,4-dihydropyrimidin-6-yl)propanethioamide
CID 123182298

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-2-propan-2-yl-1H-pyrimidine-4-thione?
The IUPAC name of 6-tert-butyl-2-propan-2-yl-1H-pyrimidine-4-thione (CID 106475854) is 6-tert-butyl-2-propan-2-yl-1H-pyrimidine-4-thione.
What is the SMILES notation for 6-tert-butyl-2-propan-2-yl-1H-pyrimidine-4-thione?
The canonical SMILES for 6-tert-butyl-2-propan-2-yl-1H-pyrimidine-4-thione is CC(C)c1nc(=S)cc(C(C)(C)C)[nH]1.
What is the InChIKey of 6-tert-butyl-2-propan-2-yl-1H-pyrimidine-4-thione?
The InChIKey is AIGBDMQEZMRXDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2S/c1-7(2)10-12-8(11(3,4)5)6-9(14)13-10/h6-7H,1-5H3,(H,12,13,14).
What are the key properties of 6-tert-butyl-2-propan-2-yl-1H-pyrimidine-4-thione?
6-tert-butyl-2-propan-2-yl-1H-pyrimidine-4-thione has a molecular weight of 210.35 g/mol, XLogP of 3.56, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-2-propan-2-yl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106475854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).