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

C9H14N2S2 — CID 5182878

IUPAC2-butylsulfanyl-6-methyl-1H-pyrimidine-4-thione
SMILESCCCCSc1nc(=S)cc(C)[nH]1
InChIInChI=1S/C9H14N2S2/c1-3-4-5-13-9-10-7(2)6-8(12)11-9/h6H,3-5H2,1-2H3,(H,10,11,12)
InChIKeyFETBRGIGPIHKCT-UHFFFAOYSA-N
MW214.36 g/mol
LogP3.34
Rot. Bonds4

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

2-butylsulfanyl-6-methyl-1H-pyrimidine-4-thione (PubChem CID 5182878) has the molecular formula C9H14N2S2 and a molecular weight of 214.36 g/mol. Its IUPAC name is 2-butylsulfanyl-6-methyl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name2-butylsulfanyl-6-methyl-1H-pyrimidine-4-thione
PubChem CID5182878
Molecular FormulaC9H14N2S2
Molecular Weight214.36 g/mol
Exact Mass214.06
IUPAC Name2-butylsulfanyl-6-methyl-1H-pyrimidine-4-thione
SMILESCCCCSc1nc(=S)cc(C)[nH]1
InChIInChI=1S/C9H14N2S2/c1-3-4-5-13-9-10-7(2)6-8(12)11-9/h6H,3-5H2,1-2H3,(H,10,11,12)
InChIKeyFETBRGIGPIHKCT-UHFFFAOYSA-N
XLogP3.34
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.36
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Mls000737072
CID 4453076
2-Ethylsulfanyl-6-Methyl-Pyrimidine-4-Thiol
CID 4057010
2-ethylsulfanyl-5,6-dimethyl-1H-pyrimidine-4-thione
CID 57894742
(6-methyl-4-sulfanylidene-1H-pyrimidin-2-yl) thiocyanate
CID 141872522
N,4-dimethyl-3,6-dihydro-1,3-thiazin-2-imine
CID 141975701
2-Hexylsulfanyl-6-methyl-1,4-dihydropyrimidine
CID 173196143
6-methyl-2-(propan-2-ylsulfanylmethyl)-1H-pyrimidine-4-thione
CID 106475672
6-methyl-2-(methylsulfanylmethyl)-1H-pyrimidine-4-thione
CID 106475777
6-methyl-2-(propylsulfanylmethyl)-1H-pyrimidine-4-thione
CID 106475785
2-(butan-2-ylsulfanylmethyl)-6-methyl-1H-pyrimidine-4-thione
CID 106475786
2-(ethylsulfanylmethyl)-6-methyl-1H-pyrimidine-4-thione
CID 106475787

Frequently Asked Questions

What is the IUPAC name of 2-butylsulfanyl-6-methyl-1H-pyrimidine-4-thione?
The IUPAC name of 2-butylsulfanyl-6-methyl-1H-pyrimidine-4-thione (CID 5182878) is 2-butylsulfanyl-6-methyl-1H-pyrimidine-4-thione.
What is the SMILES notation for 2-butylsulfanyl-6-methyl-1H-pyrimidine-4-thione?
The canonical SMILES for 2-butylsulfanyl-6-methyl-1H-pyrimidine-4-thione is CCCCSc1nc(=S)cc(C)[nH]1.
What is the InChIKey of 2-butylsulfanyl-6-methyl-1H-pyrimidine-4-thione?
The InChIKey is FETBRGIGPIHKCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2S2/c1-3-4-5-13-9-10-7(2)6-8(12)11-9/h6H,3-5H2,1-2H3,(H,10,11,12).
What are the key properties of 2-butylsulfanyl-6-methyl-1H-pyrimidine-4-thione?
2-butylsulfanyl-6-methyl-1H-pyrimidine-4-thione has a molecular weight of 214.36 g/mol, XLogP of 3.34, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butylsulfanyl-6-methyl-1H-pyrimidine-4-thione is sourced from PubChem (CID 5182878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).