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

C12H20N2S2 — CID 106477949

IUPAC6-methyl-5-propan-2-yl-2-(propan-2-ylsulfanylmethyl)-1H-pyrimidine-4-thione
SMILESCc1[nH]c(CSC(C)C)nc(=S)c1C(C)C
InChIInChI=1S/C12H20N2S2/c1-7(2)11-9(5)13-10(14-12(11)15)6-16-8(3)4/h7-8H,6H2,1-5H3,(H,13,14,15)
InChIKeyHCHQPFNPFNTBQP-UHFFFAOYSA-N
MW256.44 g/mol
LogP4.21
Rot. Bonds4

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

6-methyl-5-propan-2-yl-2-(propan-2-ylsulfanylmethyl)-1H-pyrimidine-4-thione (PubChem CID 106477949) has the molecular formula C12H20N2S2 and a molecular weight of 256.44 g/mol. Its IUPAC name is 6-methyl-5-propan-2-yl-2-(propan-2-ylsulfanylmethyl)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name6-methyl-5-propan-2-yl-2-(propan-2-ylsulfanylmethyl)-1H-pyrimidine-4-thione
PubChem CID106477949
Molecular FormulaC12H20N2S2
Molecular Weight256.44 g/mol
Exact Mass256.11
IUPAC Name6-methyl-5-propan-2-yl-2-(propan-2-ylsulfanylmethyl)-1H-pyrimidine-4-thione
SMILESCc1[nH]c(CSC(C)C)nc(=S)c1C(C)C
InChIInChI=1S/C12H20N2S2/c1-7(2)11-9(5)13-10(14-12(11)15)6-16-8(3)4/h7-8H,6H2,1-5H3,(H,13,14,15)
InChIKeyHCHQPFNPFNTBQP-UHFFFAOYSA-N
XLogP4.21
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.44
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-5-propan-2-yl-2-(propan-2-ylsulfanylmethyl)-1H-pyrimidine-4-thione?
The IUPAC name of 6-methyl-5-propan-2-yl-2-(propan-2-ylsulfanylmethyl)-1H-pyrimidine-4-thione (CID 106477949) is 6-methyl-5-propan-2-yl-2-(propan-2-ylsulfanylmethyl)-1H-pyrimidine-4-thione.
What is the SMILES notation for 6-methyl-5-propan-2-yl-2-(propan-2-ylsulfanylmethyl)-1H-pyrimidine-4-thione?
The canonical SMILES for 6-methyl-5-propan-2-yl-2-(propan-2-ylsulfanylmethyl)-1H-pyrimidine-4-thione is Cc1[nH]c(CSC(C)C)nc(=S)c1C(C)C.
What is the InChIKey of 6-methyl-5-propan-2-yl-2-(propan-2-ylsulfanylmethyl)-1H-pyrimidine-4-thione?
The InChIKey is HCHQPFNPFNTBQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2S2/c1-7(2)11-9(5)13-10(14-12(11)15)6-16-8(3)4/h7-8H,6H2,1-5H3,(H,13,14,15).
What are the key properties of 6-methyl-5-propan-2-yl-2-(propan-2-ylsulfanylmethyl)-1H-pyrimidine-4-thione?
6-methyl-5-propan-2-yl-2-(propan-2-ylsulfanylmethyl)-1H-pyrimidine-4-thione has a molecular weight of 256.44 g/mol, XLogP of 4.21, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-5-propan-2-yl-2-(propan-2-ylsulfanylmethyl)-1H-pyrimidine-4-thione is sourced from PubChem (CID 106477949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).