2-(cyclohexen-1-ylmethylsulfanyl)-6-methylsulfanylpyrimidin-4-amine

C12H17N3S2 — CID 23293993

IUPAC2-(cyclohexen-1-ylmethylsulfanyl)-6-methylsulfanylpyrimidin-4-amine
SMILESCSc1cc(N)nc(SCC2=CCCCC2)n1
InChIInChI=1S/C12H17N3S2/c1-16-11-7-10(13)14-12(15-11)17-8-9-5-3-2-4-6-9/h5,7H,2-4,6,8H2,1H3,(H2,13,14,15)
InChIKeyIWXPYDQDWKAXFH-UHFFFAOYSA-N
MW267.42 g/mol
LogP3.37
Rot. Bonds4

About 2-(cyclohexen-1-ylmethylsulfanyl)-6-methylsulfanylpyrimidin-4-amine

2-(cyclohexen-1-ylmethylsulfanyl)-6-methylsulfanylpyrimidin-4-amine (PubChem CID 23293993) has the molecular formula C12H17N3S2 and a molecular weight of 267.42 g/mol. Its IUPAC name is 2-(cyclohexen-1-ylmethylsulfanyl)-6-methylsulfanylpyrimidin-4-amine.

Molecular Properties

Compound Name2-(cyclohexen-1-ylmethylsulfanyl)-6-methylsulfanylpyrimidin-4-amine
PubChem CID23293993
Molecular FormulaC12H17N3S2
Molecular Weight267.42 g/mol
Exact Mass267.09
IUPAC Name2-(cyclohexen-1-ylmethylsulfanyl)-6-methylsulfanylpyrimidin-4-amine
SMILESCSc1cc(N)nc(SCC2=CCCCC2)n1
InChIInChI=1S/C12H17N3S2/c1-16-11-7-10(13)14-12(15-11)17-8-9-5-3-2-4-6-9/h5,7H,2-4,6,8H2,1H3,(H2,13,14,15)
InChIKeyIWXPYDQDWKAXFH-UHFFFAOYSA-N
XLogP3.37
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.42
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(cyclohexen-1-ylmethylsulfanyl)-6-methylsulfanylpyrimidin-4-amine?
The IUPAC name of 2-(cyclohexen-1-ylmethylsulfanyl)-6-methylsulfanylpyrimidin-4-amine (CID 23293993) is 2-(cyclohexen-1-ylmethylsulfanyl)-6-methylsulfanylpyrimidin-4-amine.
What is the SMILES notation for 2-(cyclohexen-1-ylmethylsulfanyl)-6-methylsulfanylpyrimidin-4-amine?
The canonical SMILES for 2-(cyclohexen-1-ylmethylsulfanyl)-6-methylsulfanylpyrimidin-4-amine is CSc1cc(N)nc(SCC2=CCCCC2)n1.
What is the InChIKey of 2-(cyclohexen-1-ylmethylsulfanyl)-6-methylsulfanylpyrimidin-4-amine?
The InChIKey is IWXPYDQDWKAXFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3S2/c1-16-11-7-10(13)14-12(15-11)17-8-9-5-3-2-4-6-9/h5,7H,2-4,6,8H2,1H3,(H2,13,14,15).
What are the key properties of 2-(cyclohexen-1-ylmethylsulfanyl)-6-methylsulfanylpyrimidin-4-amine?
2-(cyclohexen-1-ylmethylsulfanyl)-6-methylsulfanylpyrimidin-4-amine has a molecular weight of 267.42 g/mol, XLogP of 3.37, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclohexen-1-ylmethylsulfanyl)-6-methylsulfanylpyrimidin-4-amine is sourced from PubChem (CID 23293993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).