6-tert-butyl-2-(chloromethyl)-1H-pyrimidine-4-thione

C9H13ClN2S — CID 106475843

IUPAC6-tert-butyl-2-(chloromethyl)-1H-pyrimidine-4-thione
SMILESCC(C)(C)c1cc(=S)nc(CCl)[nH]1
InChIInChI=1S/C9H13ClN2S/c1-9(2,3)6-4-8(13)12-7(5-10)11-6/h4H,5H2,1-3H3,(H,11,12,13)
InChIKeyCXRAOCBDFXHOPQ-UHFFFAOYSA-N
MW216.74 g/mol
LogP3.18
Rot. Bonds1

About 6-tert-butyl-2-(chloromethyl)-1H-pyrimidine-4-thione

6-tert-butyl-2-(chloromethyl)-1H-pyrimidine-4-thione (PubChem CID 106475843) has the molecular formula C9H13ClN2S and a molecular weight of 216.74 g/mol. Its IUPAC name is 6-tert-butyl-2-(chloromethyl)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name6-tert-butyl-2-(chloromethyl)-1H-pyrimidine-4-thione
PubChem CID106475843
Molecular FormulaC9H13ClN2S
Molecular Weight216.74 g/mol
Exact Mass216.05
IUPAC Name6-tert-butyl-2-(chloromethyl)-1H-pyrimidine-4-thione
SMILESCC(C)(C)c1cc(=S)nc(CCl)[nH]1
InChIInChI=1S/C9H13ClN2S/c1-9(2,3)6-4-8(13)12-7(5-10)11-6/h4H,5H2,1-3H3,(H,11,12,13)
InChIKeyCXRAOCBDFXHOPQ-UHFFFAOYSA-N
XLogP3.18
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.74
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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-(1-chloroethyl)-6-propyl-1H-pyrimidine-4-thione
CID 106475136
2-(1-chloroethyl)-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106475394
2-(1-chloroethyl)-6-methyl-1H-pyrimidine-4-thione
CID 106475650
6-tert-butyl-2-methyl-1H-pyrimidine-4-thione
CID 106475805
6-tert-butyl-2-propyl-1H-pyrimidine-4-thione
CID 106475830
6-tert-butyl-2-propan-2-yl-1H-pyrimidine-4-thione
CID 106475854
6-tert-butyl-2-(1-chloroethyl)-1H-pyrimidine-4-thione
CID 106475897
6-tert-butyl-2-ethyl-1H-pyrimidine-4-thione
CID 106475951
2-(1-chloroethyl)-6-ethyl-1H-pyrimidine-4-thione
CID 106476151
2-(1-chloroethyl)-5-ethyl-6-methyl-1H-pyrimidine-4-thione
CID 106476919
2-(chloromethyl)-6-methyl-5-propan-2-yl-1H-pyrimidine-4-thione
CID 106477871

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-2-(chloromethyl)-1H-pyrimidine-4-thione?
The IUPAC name of 6-tert-butyl-2-(chloromethyl)-1H-pyrimidine-4-thione (CID 106475843) is 6-tert-butyl-2-(chloromethyl)-1H-pyrimidine-4-thione.
What is the SMILES notation for 6-tert-butyl-2-(chloromethyl)-1H-pyrimidine-4-thione?
The canonical SMILES for 6-tert-butyl-2-(chloromethyl)-1H-pyrimidine-4-thione is CC(C)(C)c1cc(=S)nc(CCl)[nH]1.
What is the InChIKey of 6-tert-butyl-2-(chloromethyl)-1H-pyrimidine-4-thione?
The InChIKey is CXRAOCBDFXHOPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClN2S/c1-9(2,3)6-4-8(13)12-7(5-10)11-6/h4H,5H2,1-3H3,(H,11,12,13).
What are the key properties of 6-tert-butyl-2-(chloromethyl)-1H-pyrimidine-4-thione?
6-tert-butyl-2-(chloromethyl)-1H-pyrimidine-4-thione has a molecular weight of 216.74 g/mol, XLogP of 3.18, 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-(chloromethyl)-1H-pyrimidine-4-thione is sourced from PubChem (CID 106475843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).