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

C9H14N2S — CID 106659522

IUPAC6-butyl-2-methyl-1H-pyrimidine-4-thione
SMILESCCCCc1cc(=S)nc(C)[nH]1
InChIInChI=1S/C9H14N2S/c1-3-4-5-8-6-9(12)11-7(2)10-8/h6H,3-5H2,1-2H3,(H,10,11,12)
InChIKeyVFPKBTFTEHZPTM-UHFFFAOYSA-N
MW182.29 g/mol
LogP2.79
Rot. Bonds3

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

6-butyl-2-methyl-1H-pyrimidine-4-thione (PubChem CID 106659522) has the molecular formula C9H14N2S and a molecular weight of 182.29 g/mol. Its IUPAC name is 6-butyl-2-methyl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name6-butyl-2-methyl-1H-pyrimidine-4-thione
PubChem CID106659522
Molecular FormulaC9H14N2S
Molecular Weight182.29 g/mol
Exact Mass182.09
IUPAC Name6-butyl-2-methyl-1H-pyrimidine-4-thione
SMILESCCCCc1cc(=S)nc(C)[nH]1
InChIInChI=1S/C9H14N2S/c1-3-4-5-8-6-9(12)11-7(2)10-8/h6H,3-5H2,1-2H3,(H,10,11,12)
InChIKeyVFPKBTFTEHZPTM-UHFFFAOYSA-N
XLogP2.79
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.29
LogP ≤ 52.79
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

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CID 12860325
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CID 106475072
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CID 106475097
CID 106475097
CID 106476083
CID 106476083
CID 106476114
CID 106476114
CID 106777074
CID 106777074
CID 94077036
CID 94077036
CID 121602234
CID 121602234
CID 173440992
CID 173440992
CID 17606395
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CID 64982511
CID 64982511

Frequently Asked Questions

What is the IUPAC name of 6-butyl-2-methyl-1H-pyrimidine-4-thione?
The IUPAC name of 6-butyl-2-methyl-1H-pyrimidine-4-thione (CID 106659522) is 6-butyl-2-methyl-1H-pyrimidine-4-thione.
What is the SMILES notation for 6-butyl-2-methyl-1H-pyrimidine-4-thione?
The canonical SMILES for 6-butyl-2-methyl-1H-pyrimidine-4-thione is CCCCc1cc(=S)nc(C)[nH]1.
What is the InChIKey of 6-butyl-2-methyl-1H-pyrimidine-4-thione?
The InChIKey is VFPKBTFTEHZPTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2S/c1-3-4-5-8-6-9(12)11-7(2)10-8/h6H,3-5H2,1-2H3,(H,10,11,12).
What are the key properties of 6-butyl-2-methyl-1H-pyrimidine-4-thione?
6-butyl-2-methyl-1H-pyrimidine-4-thione has a molecular weight of 182.29 g/mol, XLogP of 2.79, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butyl-2-methyl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106659522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).