4-(4-methylpyrimidin-2-yl)sulfanylaniline

C11H11N3S — CID 612501

IUPAC4-(4-methylpyrimidin-2-yl)sulfanylaniline
SMILESCc1ccnc(Sc2ccc(N)cc2)n1
InChIInChI=1S/C11H11N3S/c1-8-6-7-13-11(14-8)15-10-4-2-9(12)3-5-10/h2-7H,12H2,1H3
InChIKeyMVKZLXKKLBRMPQ-UHFFFAOYSA-N
MW217.30 g/mol
LogP2.52
Rot. Bonds2

About 4-(4-methylpyrimidin-2-yl)sulfanylaniline

4-(4-methylpyrimidin-2-yl)sulfanylaniline (PubChem CID 612501) has the molecular formula C11H11N3S and a molecular weight of 217.30 g/mol. Its IUPAC name is 4-(4-methylpyrimidin-2-yl)sulfanylaniline.

Molecular Properties

Compound Name4-(4-methylpyrimidin-2-yl)sulfanylaniline
PubChem CID612501
Molecular FormulaC11H11N3S
Molecular Weight217.30 g/mol
Exact Mass217.07
IUPAC Name4-(4-methylpyrimidin-2-yl)sulfanylaniline
SMILESCc1ccnc(Sc2ccc(N)cc2)n1
InChIInChI=1S/C11H11N3S/c1-8-6-7-13-11(14-8)15-10-4-2-9(12)3-5-10/h2-7H,12H2,1H3
InChIKeyMVKZLXKKLBRMPQ-UHFFFAOYSA-N
XLogP2.52
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.30
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-methylpyrimidin-2-yl)sulfanylaniline?
The IUPAC name of 4-(4-methylpyrimidin-2-yl)sulfanylaniline (CID 612501) is 4-(4-methylpyrimidin-2-yl)sulfanylaniline.
What is the SMILES notation for 4-(4-methylpyrimidin-2-yl)sulfanylaniline?
The canonical SMILES for 4-(4-methylpyrimidin-2-yl)sulfanylaniline is Cc1ccnc(Sc2ccc(N)cc2)n1.
What is the InChIKey of 4-(4-methylpyrimidin-2-yl)sulfanylaniline?
The InChIKey is MVKZLXKKLBRMPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3S/c1-8-6-7-13-11(14-8)15-10-4-2-9(12)3-5-10/h2-7H,12H2,1H3.
What are the key properties of 4-(4-methylpyrimidin-2-yl)sulfanylaniline?
4-(4-methylpyrimidin-2-yl)sulfanylaniline has a molecular weight of 217.30 g/mol, XLogP of 2.52, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylpyrimidin-2-yl)sulfanylaniline is sourced from PubChem (CID 612501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).