5-[(2-methylphenyl)methylsulfanyl]pyridine-2-carboximidamide

C14H15N3S — CID 113321392

IUPAC5-[(2-methylphenyl)methylsulfanyl]pyridine-2-carboximidamide
SMILES[H]/N=C(\N)c1ccc(SCc2ccccc2C)cn1
InChIInChI=1S/C14H15N3S/c1-10-4-2-3-5-11(10)9-18-12-6-7-13(14(15)16)17-8-12/h2-8H,9H2,1H3,(H3,15,16)
InChIKeyCCXIMHJALMFLJX-UHFFFAOYSA-N
MW257.36 g/mol
LogP2.97
Rot. Bonds4

About 5-[(2-methylphenyl)methylsulfanyl]pyridine-2-carboximidamide

5-[(2-methylphenyl)methylsulfanyl]pyridine-2-carboximidamide (PubChem CID 113321392) has the molecular formula C14H15N3S and a molecular weight of 257.36 g/mol. Its IUPAC name is 5-[(2-methylphenyl)methylsulfanyl]pyridine-2-carboximidamide.

Molecular Properties

Compound Name5-[(2-methylphenyl)methylsulfanyl]pyridine-2-carboximidamide
PubChem CID113321392
Molecular FormulaC14H15N3S
Molecular Weight257.36 g/mol
Exact Mass257.10
IUPAC Name5-[(2-methylphenyl)methylsulfanyl]pyridine-2-carboximidamide
SMILES[H]/N=C(\N)c1ccc(SCc2ccccc2C)cn1
InChIInChI=1S/C14H15N3S/c1-10-4-2-3-5-11(10)9-18-12-6-7-13(14(15)16)17-8-12/h2-8H,9H2,1H3,(H3,15,16)
InChIKeyCCXIMHJALMFLJX-UHFFFAOYSA-N
XLogP2.97
TPSA62.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.36
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

4-[(2-methylphenyl)methylsulfanyl]benzenecarboximidamide
CID 55113355
6-methyl-2-[(2-methylphenyl)methylsulfanyl]pyrimidine-4-carboximidamide
CID 107551838
5-tert-butylsulfanylpyridine-2-carboximidamide
CID 71756587
5-(3-hydroxypropylsulfanyl)pyridine-2-carboximidamide
CID 115490174
3-[(2-methylphenyl)methylsulfanyl]pyridazine-4-carboximidamide
CID 80515710
5-(4,6-dimethylpyrimidin-2-yl)sulfanylpyridine-2-carboximidamide
CID 113321389
5-naphthalen-2-ylsulfanylpyridine-2-carboximidamide
CID 115490136
5-(2-methylphenoxy)pyridine-2-carboximidamide
CID 113321278
(1S)-1-[5-[(2-methylphenyl)methylsulfanyl]-2-pyridinyl]propan-1-amine
CID 103938185
4-[(2-methylphenyl)methylsulfanyl]phenol
CID 60865685
4-[(2-methylphenyl)sulfanylmethyl]pyridine-2-carboximidamide
CID 63881838
N-methyl-1-[5-[(2-methylphenyl)methylsulfanyl]-2-pyridinyl]ethanamine
CID 83124395

Frequently Asked Questions

What is the IUPAC name of 5-[(2-methylphenyl)methylsulfanyl]pyridine-2-carboximidamide?
The IUPAC name of 5-[(2-methylphenyl)methylsulfanyl]pyridine-2-carboximidamide (CID 113321392) is 5-[(2-methylphenyl)methylsulfanyl]pyridine-2-carboximidamide.
What is the SMILES notation for 5-[(2-methylphenyl)methylsulfanyl]pyridine-2-carboximidamide?
The canonical SMILES for 5-[(2-methylphenyl)methylsulfanyl]pyridine-2-carboximidamide is [H]/N=C(\N)c1ccc(SCc2ccccc2C)cn1.
What is the InChIKey of 5-[(2-methylphenyl)methylsulfanyl]pyridine-2-carboximidamide?
The InChIKey is CCXIMHJALMFLJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3S/c1-10-4-2-3-5-11(10)9-18-12-6-7-13(14(15)16)17-8-12/h2-8H,9H2,1H3,(H3,15,16).
What are the key properties of 5-[(2-methylphenyl)methylsulfanyl]pyridine-2-carboximidamide?
5-[(2-methylphenyl)methylsulfanyl]pyridine-2-carboximidamide has a molecular weight of 257.36 g/mol, XLogP of 2.97, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-methylphenyl)methylsulfanyl]pyridine-2-carboximidamide is sourced from PubChem (CID 113321392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).