3-(1-pyrimidin-2-ylsulfanylethyl)aniline

C12H13N3S — CID 61262589

IUPAC3-(1-pyrimidin-2-ylsulfanylethyl)aniline
SMILESCC(Sc1ncccn1)c1cccc(N)c1
InChIInChI=1S/C12H13N3S/c1-9(10-4-2-5-11(13)8-10)16-12-14-6-3-7-15-12/h2-9H,13H2,1H3
InChIKeyKMCXFNRCMOOXMK-UHFFFAOYSA-N
MW231.32 g/mol
LogP2.91
Rot. Bonds3

About 3-(1-pyrimidin-2-ylsulfanylethyl)aniline

3-(1-pyrimidin-2-ylsulfanylethyl)aniline (PubChem CID 61262589) has the molecular formula C12H13N3S and a molecular weight of 231.32 g/mol. Its IUPAC name is 3-(1-pyrimidin-2-ylsulfanylethyl)aniline.

Molecular Properties

Compound Name3-(1-pyrimidin-2-ylsulfanylethyl)aniline
PubChem CID61262589
Molecular FormulaC12H13N3S
Molecular Weight231.32 g/mol
Exact Mass231.08
IUPAC Name3-(1-pyrimidin-2-ylsulfanylethyl)aniline
SMILESCC(Sc1ncccn1)c1cccc(N)c1
InChIInChI=1S/C12H13N3S/c1-9(10-4-2-5-11(13)8-10)16-12-14-6-3-7-15-12/h2-9H,13H2,1H3
InChIKeyKMCXFNRCMOOXMK-UHFFFAOYSA-N
XLogP2.91
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.32
LogP ≤ 52.91
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 3-(1-pyrimidin-2-ylsulfanylethyl)aniline?
The IUPAC name of 3-(1-pyrimidin-2-ylsulfanylethyl)aniline (CID 61262589) is 3-(1-pyrimidin-2-ylsulfanylethyl)aniline.
What is the SMILES notation for 3-(1-pyrimidin-2-ylsulfanylethyl)aniline?
The canonical SMILES for 3-(1-pyrimidin-2-ylsulfanylethyl)aniline is CC(Sc1ncccn1)c1cccc(N)c1.
What is the InChIKey of 3-(1-pyrimidin-2-ylsulfanylethyl)aniline?
The InChIKey is KMCXFNRCMOOXMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3S/c1-9(10-4-2-5-11(13)8-10)16-12-14-6-3-7-15-12/h2-9H,13H2,1H3.
What are the key properties of 3-(1-pyrimidin-2-ylsulfanylethyl)aniline?
3-(1-pyrimidin-2-ylsulfanylethyl)aniline has a molecular weight of 231.32 g/mol, XLogP of 2.91, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-pyrimidin-2-ylsulfanylethyl)aniline is sourced from PubChem (CID 61262589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).