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

C12H18N2S2 — CID 106476590

IUPAC2-(cyclopentylsulfanylmethyl)-5,6-dimethyl-1H-pyrimidine-4-thione
SMILESCc1[nH]c(CSC2CCCC2)nc(=S)c1C
InChIInChI=1S/C12H18N2S2/c1-8-9(2)13-11(14-12(8)15)7-16-10-5-3-4-6-10/h10H,3-7H2,1-2H3,(H,13,14,15)
InChIKeyLINWMXBLBQTQCO-UHFFFAOYSA-N
MW254.42 g/mol
LogP3.93
Rot. Bonds3

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

2-(cyclopentylsulfanylmethyl)-5,6-dimethyl-1H-pyrimidine-4-thione (PubChem CID 106476590) has the molecular formula C12H18N2S2 and a molecular weight of 254.42 g/mol. Its IUPAC name is 2-(cyclopentylsulfanylmethyl)-5,6-dimethyl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name2-(cyclopentylsulfanylmethyl)-5,6-dimethyl-1H-pyrimidine-4-thione
PubChem CID106476590
Molecular FormulaC12H18N2S2
Molecular Weight254.42 g/mol
Exact Mass254.09
IUPAC Name2-(cyclopentylsulfanylmethyl)-5,6-dimethyl-1H-pyrimidine-4-thione
SMILESCc1[nH]c(CSC2CCCC2)nc(=S)c1C
InChIInChI=1S/C12H18N2S2/c1-8-9(2)13-11(14-12(8)15)7-16-10-5-3-4-6-10/h10H,3-7H2,1-2H3,(H,13,14,15)
InChIKeyLINWMXBLBQTQCO-UHFFFAOYSA-N
XLogP3.93
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.42
LogP ≤ 53.93
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-(cyclopentylsulfanylmethyl)-6-methyl-1H-pyrimidine-4-thione
CID 106475564
6-methyl-2-(2-methylpropylsulfanylmethyl)-1H-pyrimidine-4-thione
CID 106475751
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
2-(cyclohexylsulfanylmethyl)-5,6-dimethyl-1H-pyrimidine-4-thione
CID 106476698
5,6-dimethyl-2-(2-methylpropylsulfanylmethyl)-1H-pyrimidine-4-thione
CID 106476774
5,6-dimethyl-2-(thiolan-2-yl)-1H-pyrimidine-4-thione
CID 106476780
5,6-dimethyl-2-(methylsulfanylmethyl)-1H-pyrimidine-4-thione
CID 106476797
5,6-dimethyl-2-(propylsulfanylmethyl)-1H-pyrimidine-4-thione
CID 106476807

Frequently Asked Questions

What is the IUPAC name of 2-(cyclopentylsulfanylmethyl)-5,6-dimethyl-1H-pyrimidine-4-thione?
The IUPAC name of 2-(cyclopentylsulfanylmethyl)-5,6-dimethyl-1H-pyrimidine-4-thione (CID 106476590) is 2-(cyclopentylsulfanylmethyl)-5,6-dimethyl-1H-pyrimidine-4-thione.
What is the SMILES notation for 2-(cyclopentylsulfanylmethyl)-5,6-dimethyl-1H-pyrimidine-4-thione?
The canonical SMILES for 2-(cyclopentylsulfanylmethyl)-5,6-dimethyl-1H-pyrimidine-4-thione is Cc1[nH]c(CSC2CCCC2)nc(=S)c1C.
What is the InChIKey of 2-(cyclopentylsulfanylmethyl)-5,6-dimethyl-1H-pyrimidine-4-thione?
The InChIKey is LINWMXBLBQTQCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2S2/c1-8-9(2)13-11(14-12(8)15)7-16-10-5-3-4-6-10/h10H,3-7H2,1-2H3,(H,13,14,15).
What are the key properties of 2-(cyclopentylsulfanylmethyl)-5,6-dimethyl-1H-pyrimidine-4-thione?
2-(cyclopentylsulfanylmethyl)-5,6-dimethyl-1H-pyrimidine-4-thione has a molecular weight of 254.42 g/mol, XLogP of 3.93, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopentylsulfanylmethyl)-5,6-dimethyl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106476590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).