2-cyclohexylsulfanyl-5-methyl-6-[(3-methylphenyl)methyl]-1H-pyrimidine-4-thione

C19H24N2S2 — CID 3001451

IUPAC2-cyclohexylsulfanyl-5-methyl-6-[(3-methylphenyl)methyl]-1H-pyrimidine-4-thione
SMILESCc1cccc(Cc2[nH]c(SC3CCCCC3)nc(=S)c2C)c1
InChIInChI=1S/C19H24N2S2/c1-13-7-6-8-15(11-13)12-17-14(2)18(22)21-19(20-17)23-16-9-4-3-5-10-16/h6-8,11,16H,3-5,9-10,12H2,1-2H3,(H,20,21,22)
InChIKeyVWWNJUDYJHNSIO-UHFFFAOYSA-N
MW344.55 g/mol
LogP5.77
Rot. Bonds4

About 2-cyclohexylsulfanyl-5-methyl-6-[(3-methylphenyl)methyl]-1H-pyrimidine-4-thione

2-cyclohexylsulfanyl-5-methyl-6-[(3-methylphenyl)methyl]-1H-pyrimidine-4-thione (PubChem CID 3001451) has the molecular formula C19H24N2S2 and a molecular weight of 344.55 g/mol. Its IUPAC name is 2-cyclohexylsulfanyl-5-methyl-6-[(3-methylphenyl)methyl]-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name2-cyclohexylsulfanyl-5-methyl-6-[(3-methylphenyl)methyl]-1H-pyrimidine-4-thione
PubChem CID3001451
Molecular FormulaC19H24N2S2
Molecular Weight344.55 g/mol
Exact Mass344.14
IUPAC Name2-cyclohexylsulfanyl-5-methyl-6-[(3-methylphenyl)methyl]-1H-pyrimidine-4-thione
SMILESCc1cccc(Cc2[nH]c(SC3CCCCC3)nc(=S)c2C)c1
InChIInChI=1S/C19H24N2S2/c1-13-7-6-8-15(11-13)12-17-14(2)18(22)21-19(20-17)23-16-9-4-3-5-10-16/h6-8,11,16H,3-5,9-10,12H2,1-2H3,(H,20,21,22)
InChIKeyVWWNJUDYJHNSIO-UHFFFAOYSA-N
XLogP5.77
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.55
LogP ≤ 55.77
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 2-cyclohexylsulfanyl-5-methyl-6-[(3-methylphenyl)methyl]-1H-pyrimidine-4-thione?
The IUPAC name of 2-cyclohexylsulfanyl-5-methyl-6-[(3-methylphenyl)methyl]-1H-pyrimidine-4-thione (CID 3001451) is 2-cyclohexylsulfanyl-5-methyl-6-[(3-methylphenyl)methyl]-1H-pyrimidine-4-thione.
What is the SMILES notation for 2-cyclohexylsulfanyl-5-methyl-6-[(3-methylphenyl)methyl]-1H-pyrimidine-4-thione?
The canonical SMILES for 2-cyclohexylsulfanyl-5-methyl-6-[(3-methylphenyl)methyl]-1H-pyrimidine-4-thione is Cc1cccc(Cc2[nH]c(SC3CCCCC3)nc(=S)c2C)c1.
What is the InChIKey of 2-cyclohexylsulfanyl-5-methyl-6-[(3-methylphenyl)methyl]-1H-pyrimidine-4-thione?
The InChIKey is VWWNJUDYJHNSIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2S2/c1-13-7-6-8-15(11-13)12-17-14(2)18(22)21-19(20-17)23-16-9-4-3-5-10-16/h6-8,11,16H,3-5,9-10,12H2,1-2H3,(H,20,21,22).
What are the key properties of 2-cyclohexylsulfanyl-5-methyl-6-[(3-methylphenyl)methyl]-1H-pyrimidine-4-thione?
2-cyclohexylsulfanyl-5-methyl-6-[(3-methylphenyl)methyl]-1H-pyrimidine-4-thione has a molecular weight of 344.55 g/mol, XLogP of 5.77, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexylsulfanyl-5-methyl-6-[(3-methylphenyl)methyl]-1H-pyrimidine-4-thione is sourced from PubChem (CID 3001451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).