5,6-dimethyl-2-(propylsulfanylmethyl)-1H-pyrimidine-4-thione

C10H16N2S2 — CID 106476807

IUPAC5,6-dimethyl-2-(propylsulfanylmethyl)-1H-pyrimidine-4-thione
SMILESCCCSCc1nc(=S)c(C)c(C)[nH]1
InChIInChI=1S/C10H16N2S2/c1-4-5-14-6-9-11-8(3)7(2)10(13)12-9/h4-6H2,1-3H3,(H,11,12,13)
InChIKeyLLQHIWMWMUKKRN-UHFFFAOYSA-N
MW228.39 g/mol
LogP3.40
Rot. Bonds4

About 5,6-dimethyl-2-(propylsulfanylmethyl)-1H-pyrimidine-4-thione

5,6-dimethyl-2-(propylsulfanylmethyl)-1H-pyrimidine-4-thione (PubChem CID 106476807) has the molecular formula C10H16N2S2 and a molecular weight of 228.39 g/mol. Its IUPAC name is 5,6-dimethyl-2-(propylsulfanylmethyl)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name5,6-dimethyl-2-(propylsulfanylmethyl)-1H-pyrimidine-4-thione
PubChem CID106476807
Molecular FormulaC10H16N2S2
Molecular Weight228.39 g/mol
Exact Mass228.08
IUPAC Name5,6-dimethyl-2-(propylsulfanylmethyl)-1H-pyrimidine-4-thione
SMILESCCCSCc1nc(=S)c(C)c(C)[nH]1
InChIInChI=1S/C10H16N2S2/c1-4-5-14-6-9-11-8(3)7(2)10(13)12-9/h4-6H2,1-3H3,(H,11,12,13)
InChIKeyLLQHIWMWMUKKRN-UHFFFAOYSA-N
XLogP3.40
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.39
LogP ≤ 53.40
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

6-methyl-2-(propan-2-ylsulfanylmethyl)-1H-pyrimidine-4-thione
CID 106475672
2-(tert-butylsulfanylmethyl)-6-methyl-1H-pyrimidine-4-thione
CID 106475673
6-methyl-2-(2-methylpropylsulfanylmethyl)-1H-pyrimidine-4-thione
CID 106475751
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
2-(cyclopentylsulfanylmethyl)-5,6-dimethyl-1H-pyrimidine-4-thione
CID 106476590
5,6-dimethyl-2-(3-methyl-1,4-dithian-2-yl)-1H-pyrimidine-4-thione
CID 106476592
2-(3-ethyl-1,4-dithian-2-yl)-5,6-dimethyl-1H-pyrimidine-4-thione
CID 106476593
5,6-dimethyl-2-(thian-2-yl)-1H-pyrimidine-4-thione
CID 106476670
5,6-dimethyl-2-(propan-2-ylsulfanylmethyl)-1H-pyrimidine-4-thione
CID 106476695
2-(tert-butylsulfanylmethyl)-5,6-dimethyl-1H-pyrimidine-4-thione
CID 106476696

Frequently Asked Questions

What is the IUPAC name of 5,6-dimethyl-2-(propylsulfanylmethyl)-1H-pyrimidine-4-thione?
The IUPAC name of 5,6-dimethyl-2-(propylsulfanylmethyl)-1H-pyrimidine-4-thione (CID 106476807) is 5,6-dimethyl-2-(propylsulfanylmethyl)-1H-pyrimidine-4-thione.
What is the SMILES notation for 5,6-dimethyl-2-(propylsulfanylmethyl)-1H-pyrimidine-4-thione?
The canonical SMILES for 5,6-dimethyl-2-(propylsulfanylmethyl)-1H-pyrimidine-4-thione is CCCSCc1nc(=S)c(C)c(C)[nH]1.
What is the InChIKey of 5,6-dimethyl-2-(propylsulfanylmethyl)-1H-pyrimidine-4-thione?
The InChIKey is LLQHIWMWMUKKRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2S2/c1-4-5-14-6-9-11-8(3)7(2)10(13)12-9/h4-6H2,1-3H3,(H,11,12,13).
What are the key properties of 5,6-dimethyl-2-(propylsulfanylmethyl)-1H-pyrimidine-4-thione?
5,6-dimethyl-2-(propylsulfanylmethyl)-1H-pyrimidine-4-thione has a molecular weight of 228.39 g/mol, XLogP of 3.40, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethyl-2-(propylsulfanylmethyl)-1H-pyrimidine-4-thione is sourced from PubChem (CID 106476807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).