5-[(4-amino-3-methylphenyl)sulfanylmethyl]pyridin-2-amine

C13H15N3S — CID 112655235

IUPAC5-[(4-amino-3-methylphenyl)sulfanylmethyl]pyridin-2-amine
SMILESCc1cc(SCc2ccc(N)nc2)ccc1N
InChIInChI=1S/C13H15N3S/c1-9-6-11(3-4-12(9)14)17-8-10-2-5-13(15)16-7-10/h2-7H,8,14H2,1H3,(H2,15,16)
InChIKeyPWMUNZVTKWBTKN-UHFFFAOYSA-N
MW245.35 g/mol
LogP2.85
Rot. Bonds3

About 5-[(4-amino-3-methylphenyl)sulfanylmethyl]pyridin-2-amine

5-[(4-amino-3-methylphenyl)sulfanylmethyl]pyridin-2-amine (PubChem CID 112655235) has the molecular formula C13H15N3S and a molecular weight of 245.35 g/mol. Its IUPAC name is 5-[(4-amino-3-methylphenyl)sulfanylmethyl]pyridin-2-amine.

Molecular Properties

Compound Name5-[(4-amino-3-methylphenyl)sulfanylmethyl]pyridin-2-amine
PubChem CID112655235
Molecular FormulaC13H15N3S
Molecular Weight245.35 g/mol
Exact Mass245.10
IUPAC Name5-[(4-amino-3-methylphenyl)sulfanylmethyl]pyridin-2-amine
SMILESCc1cc(SCc2ccc(N)nc2)ccc1N
InChIInChI=1S/C13H15N3S/c1-9-6-11(3-4-12(9)14)17-8-10-2-5-13(15)16-7-10/h2-7H,8,14H2,1H3,(H2,15,16)
InChIKeyPWMUNZVTKWBTKN-UHFFFAOYSA-N
XLogP2.85
TPSA64.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.35
LogP ≤ 52.85
H-Bond Donors ≤ 52
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 5-[(4-amino-3-methylphenyl)sulfanylmethyl]pyridin-2-amine?
The IUPAC name of 5-[(4-amino-3-methylphenyl)sulfanylmethyl]pyridin-2-amine (CID 112655235) is 5-[(4-amino-3-methylphenyl)sulfanylmethyl]pyridin-2-amine.
What is the SMILES notation for 5-[(4-amino-3-methylphenyl)sulfanylmethyl]pyridin-2-amine?
The canonical SMILES for 5-[(4-amino-3-methylphenyl)sulfanylmethyl]pyridin-2-amine is Cc1cc(SCc2ccc(N)nc2)ccc1N.
What is the InChIKey of 5-[(4-amino-3-methylphenyl)sulfanylmethyl]pyridin-2-amine?
The InChIKey is PWMUNZVTKWBTKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3S/c1-9-6-11(3-4-12(9)14)17-8-10-2-5-13(15)16-7-10/h2-7H,8,14H2,1H3,(H2,15,16).
What are the key properties of 5-[(4-amino-3-methylphenyl)sulfanylmethyl]pyridin-2-amine?
5-[(4-amino-3-methylphenyl)sulfanylmethyl]pyridin-2-amine has a molecular weight of 245.35 g/mol, XLogP of 2.85, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-amino-3-methylphenyl)sulfanylmethyl]pyridin-2-amine is sourced from PubChem (CID 112655235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).