2-(tert-butylsulfanylmethyl)-6-propan-2-yl-1H-pyrimidine-4-thione

C12H20N2S2 — CID 106475417

IUPAC2-(tert-butylsulfanylmethyl)-6-propan-2-yl-1H-pyrimidine-4-thione
SMILESCC(C)c1cc(=S)nc(CSC(C)(C)C)[nH]1
InChIInChI=1S/C12H20N2S2/c1-8(2)9-6-11(15)14-10(13-9)7-16-12(3,4)5/h6,8H,7H2,1-5H3,(H,13,14,15)
InChIKeyBSZMGQZYBLVNNE-UHFFFAOYSA-N
MW256.44 g/mol
LogP4.29
Rot. Bonds3

About 2-(tert-butylsulfanylmethyl)-6-propan-2-yl-1H-pyrimidine-4-thione

2-(tert-butylsulfanylmethyl)-6-propan-2-yl-1H-pyrimidine-4-thione (PubChem CID 106475417) has the molecular formula C12H20N2S2 and a molecular weight of 256.44 g/mol. Its IUPAC name is 2-(tert-butylsulfanylmethyl)-6-propan-2-yl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name2-(tert-butylsulfanylmethyl)-6-propan-2-yl-1H-pyrimidine-4-thione
PubChem CID106475417
Molecular FormulaC12H20N2S2
Molecular Weight256.44 g/mol
Exact Mass256.11
IUPAC Name2-(tert-butylsulfanylmethyl)-6-propan-2-yl-1H-pyrimidine-4-thione
SMILESCC(C)c1cc(=S)nc(CSC(C)(C)C)[nH]1
InChIInChI=1S/C12H20N2S2/c1-8(2)9-6-11(15)14-10(13-9)7-16-12(3,4)5/h6,8H,7H2,1-5H3,(H,13,14,15)
InChIKeyBSZMGQZYBLVNNE-UHFFFAOYSA-N
XLogP4.29
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.44
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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
6-ethyl-2-propan-2-yl-1H-pyrimidine-4-thione
CID 94077023
2,6-Diisopropyl-pyrimidine-4-thiol
CID 94077024
2-propan-2-yl-6-propyl-1H-pyrimidine-4-thione
CID 94077025
2-Ethyl-6-isopropyl-pyrimidine-4-thiol
CID 94077046
2-(3-methyl-1,4-dithian-2-yl)-6-propyl-1H-pyrimidine-4-thione
CID 106475059
2-(propan-2-ylsulfanylmethyl)-6-propyl-1H-pyrimidine-4-thione
CID 106475161
2-(tert-butylsulfanylmethyl)-6-propyl-1H-pyrimidine-4-thione
CID 106475162
2-(5,6-dimethyl-1,4-dithian-2-yl)-6-propyl-1H-pyrimidine-4-thione
CID 106475183
2-(2-methylpropylsulfanylmethyl)-6-propyl-1H-pyrimidine-4-thione
CID 106475247
6-propyl-2-(thiolan-2-yl)-1H-pyrimidine-4-thione
CID 106475254
2-(methylsulfanylmethyl)-6-propyl-1H-pyrimidine-4-thione
CID 106475274

Frequently Asked Questions

What is the IUPAC name of 2-(tert-butylsulfanylmethyl)-6-propan-2-yl-1H-pyrimidine-4-thione?
The IUPAC name of 2-(tert-butylsulfanylmethyl)-6-propan-2-yl-1H-pyrimidine-4-thione (CID 106475417) is 2-(tert-butylsulfanylmethyl)-6-propan-2-yl-1H-pyrimidine-4-thione.
What is the SMILES notation for 2-(tert-butylsulfanylmethyl)-6-propan-2-yl-1H-pyrimidine-4-thione?
The canonical SMILES for 2-(tert-butylsulfanylmethyl)-6-propan-2-yl-1H-pyrimidine-4-thione is CC(C)c1cc(=S)nc(CSC(C)(C)C)[nH]1.
What is the InChIKey of 2-(tert-butylsulfanylmethyl)-6-propan-2-yl-1H-pyrimidine-4-thione?
The InChIKey is BSZMGQZYBLVNNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2S2/c1-8(2)9-6-11(15)14-10(13-9)7-16-12(3,4)5/h6,8H,7H2,1-5H3,(H,13,14,15).
What are the key properties of 2-(tert-butylsulfanylmethyl)-6-propan-2-yl-1H-pyrimidine-4-thione?
2-(tert-butylsulfanylmethyl)-6-propan-2-yl-1H-pyrimidine-4-thione has a molecular weight of 256.44 g/mol, XLogP of 4.29, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(tert-butylsulfanylmethyl)-6-propan-2-yl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106475417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).