2-hexylsulfanyl-6-methyl-1,4-dihydropyrimidine

C11H20N2S — CID 173196143

IUPAC2-hexylsulfanyl-6-methyl-1,4-dihydropyrimidine
SMILESCCCCCCSC1=NCC=C(C)N1
InChIInChI=1S/C11H20N2S/c1-3-4-5-6-9-14-11-12-8-7-10(2)13-11/h7H,3-6,8-9H2,1-2H3,(H,12,13)
InChIKeyFVIUSYSGUHPATL-UHFFFAOYSA-N
MW212.36 g/mol
LogP3.16
Rot. Bonds5

About 2-hexylsulfanyl-6-methyl-1,4-dihydropyrimidine

2-hexylsulfanyl-6-methyl-1,4-dihydropyrimidine (PubChem CID 173196143) has the molecular formula C11H20N2S and a molecular weight of 212.36 g/mol. Its IUPAC name is 2-hexylsulfanyl-6-methyl-1,4-dihydropyrimidine.

Molecular Properties

Compound Name2-hexylsulfanyl-6-methyl-1,4-dihydropyrimidine
PubChem CID173196143
Molecular FormulaC11H20N2S
Molecular Weight212.36 g/mol
Exact Mass212.13
IUPAC Name2-hexylsulfanyl-6-methyl-1,4-dihydropyrimidine
SMILESCCCCCCSC1=NCC=C(C)N1
InChIInChI=1S/C11H20N2S/c1-3-4-5-6-9-14-11-12-8-7-10(2)13-11/h7H,3-6,8-9H2,1-2H3,(H,12,13)
InChIKeyFVIUSYSGUHPATL-UHFFFAOYSA-N
XLogP3.16
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.36
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-hexylsulfanyl-6-methyl-1,4-dihydropyrimidine?
The IUPAC name of 2-hexylsulfanyl-6-methyl-1,4-dihydropyrimidine (CID 173196143) is 2-hexylsulfanyl-6-methyl-1,4-dihydropyrimidine.
What is the SMILES notation for 2-hexylsulfanyl-6-methyl-1,4-dihydropyrimidine?
The canonical SMILES for 2-hexylsulfanyl-6-methyl-1,4-dihydropyrimidine is CCCCCCSC1=NCC=C(C)N1.
What is the InChIKey of 2-hexylsulfanyl-6-methyl-1,4-dihydropyrimidine?
The InChIKey is FVIUSYSGUHPATL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2S/c1-3-4-5-6-9-14-11-12-8-7-10(2)13-11/h7H,3-6,8-9H2,1-2H3,(H,12,13).
What are the key properties of 2-hexylsulfanyl-6-methyl-1,4-dihydropyrimidine?
2-hexylsulfanyl-6-methyl-1,4-dihydropyrimidine has a molecular weight of 212.36 g/mol, XLogP of 3.16, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexylsulfanyl-6-methyl-1,4-dihydropyrimidine is sourced from PubChem (CID 173196143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).