2-(butan-2-ylsulfanylmethyl)-6-methyl-5-propan-2-yl-1H-pyrimidine-4-thione

C13H22N2S2 — CID 106478071

IUPAC2-(butan-2-ylsulfanylmethyl)-6-methyl-5-propan-2-yl-1H-pyrimidine-4-thione
SMILESCCC(C)SCc1nc(=S)c(C(C)C)c(C)[nH]1
InChIInChI=1S/C13H22N2S2/c1-6-9(4)17-7-11-14-10(5)12(8(2)3)13(16)15-11/h8-9H,6-7H2,1-5H3,(H,14,15,16)
InChIKeyOUGDKIPFIDDETN-UHFFFAOYSA-N
MW270.47 g/mol
LogP4.60
Rot. Bonds5

About 2-(butan-2-ylsulfanylmethyl)-6-methyl-5-propan-2-yl-1H-pyrimidine-4-thione

2-(butan-2-ylsulfanylmethyl)-6-methyl-5-propan-2-yl-1H-pyrimidine-4-thione (PubChem CID 106478071) has the molecular formula C13H22N2S2 and a molecular weight of 270.47 g/mol. Its IUPAC name is 2-(butan-2-ylsulfanylmethyl)-6-methyl-5-propan-2-yl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name2-(butan-2-ylsulfanylmethyl)-6-methyl-5-propan-2-yl-1H-pyrimidine-4-thione
PubChem CID106478071
Molecular FormulaC13H22N2S2
Molecular Weight270.47 g/mol
Exact Mass270.12
IUPAC Name2-(butan-2-ylsulfanylmethyl)-6-methyl-5-propan-2-yl-1H-pyrimidine-4-thione
SMILESCCC(C)SCc1nc(=S)c(C(C)C)c(C)[nH]1
InChIInChI=1S/C13H22N2S2/c1-6-9(4)17-7-11-14-10(5)12(8(2)3)13(16)15-11/h8-9H,6-7H2,1-5H3,(H,14,15,16)
InChIKeyOUGDKIPFIDDETN-UHFFFAOYSA-N
XLogP4.60
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.47
LogP ≤ 54.60
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-(2-methylpropylsulfanylmethyl)-6-propyl-1H-pyrimidine-4-thione
CID 106475247
2-(3-methyl-1,4-dithian-2-yl)-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106475316
6-propan-2-yl-2-(propan-2-ylsulfanylmethyl)-1H-pyrimidine-4-thione
CID 106475416
2-(tert-butylsulfanylmethyl)-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106475417
2-(2-methylpropylsulfanylmethyl)-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106475502
6-propan-2-yl-2-(propylsulfanylmethyl)-1H-pyrimidine-4-thione
CID 106475534
2-(butan-2-ylsulfanylmethyl)-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106475535
2-(ethylsulfanylmethyl)-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106475536
6-tert-butyl-2-(2-methylpropylsulfanylmethyl)-1H-pyrimidine-4-thione
CID 106476006
6-tert-butyl-2-(propylsulfanylmethyl)-1H-pyrimidine-4-thione
CID 106476041
2-(butan-2-ylsulfanylmethyl)-6-tert-butyl-1H-pyrimidine-4-thione
CID 106476042
6-ethyl-2-(2-methylpropylsulfanylmethyl)-1H-pyrimidine-4-thione
CID 106476251

Frequently Asked Questions

What is the IUPAC name of 2-(butan-2-ylsulfanylmethyl)-6-methyl-5-propan-2-yl-1H-pyrimidine-4-thione?
The IUPAC name of 2-(butan-2-ylsulfanylmethyl)-6-methyl-5-propan-2-yl-1H-pyrimidine-4-thione (CID 106478071) is 2-(butan-2-ylsulfanylmethyl)-6-methyl-5-propan-2-yl-1H-pyrimidine-4-thione.
What is the SMILES notation for 2-(butan-2-ylsulfanylmethyl)-6-methyl-5-propan-2-yl-1H-pyrimidine-4-thione?
The canonical SMILES for 2-(butan-2-ylsulfanylmethyl)-6-methyl-5-propan-2-yl-1H-pyrimidine-4-thione is CCC(C)SCc1nc(=S)c(C(C)C)c(C)[nH]1.
What is the InChIKey of 2-(butan-2-ylsulfanylmethyl)-6-methyl-5-propan-2-yl-1H-pyrimidine-4-thione?
The InChIKey is OUGDKIPFIDDETN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2S2/c1-6-9(4)17-7-11-14-10(5)12(8(2)3)13(16)15-11/h8-9H,6-7H2,1-5H3,(H,14,15,16).
What are the key properties of 2-(butan-2-ylsulfanylmethyl)-6-methyl-5-propan-2-yl-1H-pyrimidine-4-thione?
2-(butan-2-ylsulfanylmethyl)-6-methyl-5-propan-2-yl-1H-pyrimidine-4-thione has a molecular weight of 270.47 g/mol, XLogP of 4.60, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(butan-2-ylsulfanylmethyl)-6-methyl-5-propan-2-yl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106478071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).