4-chloro-N-[2-(5-methylpyrimidin-2-yl)sulfanylethyl]aniline

C13H14ClN3S — CID 62581395

IUPAC4-chloro-N-[2-(5-methylpyrimidin-2-yl)sulfanylethyl]aniline
SMILESCc1cnc(SCCNc2ccc(Cl)cc2)nc1
InChIInChI=1S/C13H14ClN3S/c1-10-8-16-13(17-9-10)18-7-6-15-12-4-2-11(14)3-5-12/h2-5,8-9,15H,6-7H2,1H3
InChIKeyIZSHAZBYOQALPQ-UHFFFAOYSA-N
MW279.80 g/mol
LogP3.64
Rot. Bonds5

About 4-chloro-N-[2-(5-methylpyrimidin-2-yl)sulfanylethyl]aniline

4-chloro-N-[2-(5-methylpyrimidin-2-yl)sulfanylethyl]aniline (PubChem CID 62581395) has the molecular formula C13H14ClN3S and a molecular weight of 279.80 g/mol. Its IUPAC name is 4-chloro-N-[2-(5-methylpyrimidin-2-yl)sulfanylethyl]aniline.

Molecular Properties

Compound Name4-chloro-N-[2-(5-methylpyrimidin-2-yl)sulfanylethyl]aniline
PubChem CID62581395
Molecular FormulaC13H14ClN3S
Molecular Weight279.80 g/mol
Exact Mass279.06
IUPAC Name4-chloro-N-[2-(5-methylpyrimidin-2-yl)sulfanylethyl]aniline
SMILESCc1cnc(SCCNc2ccc(Cl)cc2)nc1
InChIInChI=1S/C13H14ClN3S/c1-10-8-16-13(17-9-10)18-7-6-15-12-4-2-11(14)3-5-12/h2-5,8-9,15H,6-7H2,1H3
InChIKeyIZSHAZBYOQALPQ-UHFFFAOYSA-N
XLogP3.64
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.80
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 4-chloro-N-[2-(5-methylpyrimidin-2-yl)sulfanylethyl]aniline?
The IUPAC name of 4-chloro-N-[2-(5-methylpyrimidin-2-yl)sulfanylethyl]aniline (CID 62581395) is 4-chloro-N-[2-(5-methylpyrimidin-2-yl)sulfanylethyl]aniline.
What is the SMILES notation for 4-chloro-N-[2-(5-methylpyrimidin-2-yl)sulfanylethyl]aniline?
The canonical SMILES for 4-chloro-N-[2-(5-methylpyrimidin-2-yl)sulfanylethyl]aniline is Cc1cnc(SCCNc2ccc(Cl)cc2)nc1.
What is the InChIKey of 4-chloro-N-[2-(5-methylpyrimidin-2-yl)sulfanylethyl]aniline?
The InChIKey is IZSHAZBYOQALPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN3S/c1-10-8-16-13(17-9-10)18-7-6-15-12-4-2-11(14)3-5-12/h2-5,8-9,15H,6-7H2,1H3.
What are the key properties of 4-chloro-N-[2-(5-methylpyrimidin-2-yl)sulfanylethyl]aniline?
4-chloro-N-[2-(5-methylpyrimidin-2-yl)sulfanylethyl]aniline has a molecular weight of 279.80 g/mol, XLogP of 3.64, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[2-(5-methylpyrimidin-2-yl)sulfanylethyl]aniline is sourced from PubChem (CID 62581395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).