2-methyl-3-(4-methylpyrimidin-2-yl)sulfanylaniline

C12H13N3S — CID 63061556

IUPAC2-methyl-3-(4-methylpyrimidin-2-yl)sulfanylaniline
SMILESCc1ccnc(Sc2cccc(N)c2C)n1
InChIInChI=1S/C12H13N3S/c1-8-6-7-14-12(15-8)16-11-5-3-4-10(13)9(11)2/h3-7H,13H2,1-2H3
InChIKeyDEEWKRUBBGVCFJ-UHFFFAOYSA-N
MW231.32 g/mol
LogP2.83
Rot. Bonds2

About 2-methyl-3-(4-methylpyrimidin-2-yl)sulfanylaniline

2-methyl-3-(4-methylpyrimidin-2-yl)sulfanylaniline (PubChem CID 63061556) has the molecular formula C12H13N3S and a molecular weight of 231.32 g/mol. Its IUPAC name is 2-methyl-3-(4-methylpyrimidin-2-yl)sulfanylaniline.

Molecular Properties

Compound Name2-methyl-3-(4-methylpyrimidin-2-yl)sulfanylaniline
PubChem CID63061556
Molecular FormulaC12H13N3S
Molecular Weight231.32 g/mol
Exact Mass231.08
IUPAC Name2-methyl-3-(4-methylpyrimidin-2-yl)sulfanylaniline
SMILESCc1ccnc(Sc2cccc(N)c2C)n1
InChIInChI=1S/C12H13N3S/c1-8-6-7-14-12(15-8)16-11-5-3-4-10(13)9(11)2/h3-7H,13H2,1-2H3
InChIKeyDEEWKRUBBGVCFJ-UHFFFAOYSA-N
XLogP2.83
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.32
LogP ≤ 52.83
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 2-methyl-3-(4-methylpyrimidin-2-yl)sulfanylaniline?
The IUPAC name of 2-methyl-3-(4-methylpyrimidin-2-yl)sulfanylaniline (CID 63061556) is 2-methyl-3-(4-methylpyrimidin-2-yl)sulfanylaniline.
What is the SMILES notation for 2-methyl-3-(4-methylpyrimidin-2-yl)sulfanylaniline?
The canonical SMILES for 2-methyl-3-(4-methylpyrimidin-2-yl)sulfanylaniline is Cc1ccnc(Sc2cccc(N)c2C)n1.
What is the InChIKey of 2-methyl-3-(4-methylpyrimidin-2-yl)sulfanylaniline?
The InChIKey is DEEWKRUBBGVCFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3S/c1-8-6-7-14-12(15-8)16-11-5-3-4-10(13)9(11)2/h3-7H,13H2,1-2H3.
What are the key properties of 2-methyl-3-(4-methylpyrimidin-2-yl)sulfanylaniline?
2-methyl-3-(4-methylpyrimidin-2-yl)sulfanylaniline has a molecular weight of 231.32 g/mol, XLogP of 2.83, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(4-methylpyrimidin-2-yl)sulfanylaniline is sourced from PubChem (CID 63061556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).