2-(tert-butylsulfanylmethyl)-6-methyl-5-propan-2-yl-1H-pyrimidine-4-thione

C13H22N2S2 — CID 106477950

IUPAC2-(tert-butylsulfanylmethyl)-6-methyl-5-propan-2-yl-1H-pyrimidine-4-thione
SMILESCc1[nH]c(CSC(C)(C)C)nc(=S)c1C(C)C
InChIInChI=1S/C13H22N2S2/c1-8(2)11-9(3)14-10(15-12(11)16)7-17-13(4,5)6/h8H,7H2,1-6H3,(H,14,15,16)
InChIKeyAYJHXALXZVKYLX-UHFFFAOYSA-N
MW270.47 g/mol
LogP4.60
Rot. Bonds3

About 2-(tert-butylsulfanylmethyl)-6-methyl-5-propan-2-yl-1H-pyrimidine-4-thione

2-(tert-butylsulfanylmethyl)-6-methyl-5-propan-2-yl-1H-pyrimidine-4-thione (PubChem CID 106477950) has the molecular formula C13H22N2S2 and a molecular weight of 270.47 g/mol. Its IUPAC name is 2-(tert-butylsulfanylmethyl)-6-methyl-5-propan-2-yl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name2-(tert-butylsulfanylmethyl)-6-methyl-5-propan-2-yl-1H-pyrimidine-4-thione
PubChem CID106477950
Molecular FormulaC13H22N2S2
Molecular Weight270.47 g/mol
Exact Mass270.12
IUPAC Name2-(tert-butylsulfanylmethyl)-6-methyl-5-propan-2-yl-1H-pyrimidine-4-thione
SMILESCc1[nH]c(CSC(C)(C)C)nc(=S)c1C(C)C
InChIInChI=1S/C13H22N2S2/c1-8(2)11-9(3)14-10(15-12(11)16)7-17-13(4,5)6/h8H,7H2,1-6H3,(H,14,15,16)
InChIKeyAYJHXALXZVKYLX-UHFFFAOYSA-N
XLogP4.60
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
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'}

Analyze 2-(tert-butylsulfanylmethyl)-6-methyl-5-propan-2-yl-1H-pyrimidine-4-thione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(tert-butylsulfanylmethyl)-6-methyl-5-propan-2-yl-1H-pyrimidine-4-thione?
The IUPAC name of 2-(tert-butylsulfanylmethyl)-6-methyl-5-propan-2-yl-1H-pyrimidine-4-thione (CID 106477950) is 2-(tert-butylsulfanylmethyl)-6-methyl-5-propan-2-yl-1H-pyrimidine-4-thione.
What is the SMILES notation for 2-(tert-butylsulfanylmethyl)-6-methyl-5-propan-2-yl-1H-pyrimidine-4-thione?
The canonical SMILES for 2-(tert-butylsulfanylmethyl)-6-methyl-5-propan-2-yl-1H-pyrimidine-4-thione is Cc1[nH]c(CSC(C)(C)C)nc(=S)c1C(C)C.
What is the InChIKey of 2-(tert-butylsulfanylmethyl)-6-methyl-5-propan-2-yl-1H-pyrimidine-4-thione?
The InChIKey is AYJHXALXZVKYLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2S2/c1-8(2)11-9(3)14-10(15-12(11)16)7-17-13(4,5)6/h8H,7H2,1-6H3,(H,14,15,16).
What are the key properties of 2-(tert-butylsulfanylmethyl)-6-methyl-5-propan-2-yl-1H-pyrimidine-4-thione?
2-(tert-butylsulfanylmethyl)-6-methyl-5-propan-2-yl-1H-pyrimidine-4-thione has a molecular weight of 270.47 g/mol, XLogP of 4.60, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(tert-butylsulfanylmethyl)-6-methyl-5-propan-2-yl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106477950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).