4-[(3-amino-2-methylphenyl)sulfanylmethyl]pyridine-2-carbonitrile

C14H13N3S — CID 79143782

IUPAC4-[(3-amino-2-methylphenyl)sulfanylmethyl]pyridine-2-carbonitrile
SMILESCc1c(N)cccc1SCc1ccnc(C#N)c1
InChIInChI=1S/C14H13N3S/c1-10-13(16)3-2-4-14(10)18-9-11-5-6-17-12(7-11)8-15/h2-7H,9,16H2,1H3
InChIKeyPXOHPKSZIRREEU-UHFFFAOYSA-N
MW255.35 g/mol
LogP3.14
Rot. Bonds3

About 4-[(3-amino-2-methylphenyl)sulfanylmethyl]pyridine-2-carbonitrile

4-[(3-amino-2-methylphenyl)sulfanylmethyl]pyridine-2-carbonitrile (PubChem CID 79143782) has the molecular formula C14H13N3S and a molecular weight of 255.35 g/mol. Its IUPAC name is 4-[(3-amino-2-methylphenyl)sulfanylmethyl]pyridine-2-carbonitrile.

Molecular Properties

Compound Name4-[(3-amino-2-methylphenyl)sulfanylmethyl]pyridine-2-carbonitrile
PubChem CID79143782
Molecular FormulaC14H13N3S
Molecular Weight255.35 g/mol
Exact Mass255.08
IUPAC Name4-[(3-amino-2-methylphenyl)sulfanylmethyl]pyridine-2-carbonitrile
SMILESCc1c(N)cccc1SCc1ccnc(C#N)c1
InChIInChI=1S/C14H13N3S/c1-10-13(16)3-2-4-14(10)18-9-11-5-6-17-12(7-11)8-15/h2-7H,9,16H2,1H3
InChIKeyPXOHPKSZIRREEU-UHFFFAOYSA-N
XLogP3.14
TPSA62.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.35
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[(2-amino-5-methylphenyl)sulfanylmethyl]pyridine-2-carbonitrile
CID 79142072
3-[(3-amino-2-methylphenyl)sulfanylmethyl]benzonitrile
CID 79144003
4-[(3-amino-2-pyridinyl)sulfanylmethyl]pyridine-2-carbonitrile
CID 63881758
4-[(2-fluorophenyl)sulfanylmethyl]pyridine-2-carbonitrile
CID 63885602
4-[[2-amino-4-(trifluoromethyl)phenyl]sulfanylmethyl]pyridine-2-carbonitrile
CID 63881365
4-[(2-amino-5-ethoxyphenyl)sulfanylmethyl]pyridine-2-carbonitrile
CID 79527013
4-[(4-amino-2-methoxyphenyl)sulfanylmethyl]pyridine-2-carbonitrile
CID 79829829
4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]pyridine-2-carbonitrile
CID 63886379
3-[(4-ethylphenyl)methylsulfanyl]-2-methylaniline
CID 79143941
4-[(6-amino-3-pyridinyl)sulfanylmethyl]pyridine-2-carbonitrile
CID 63881760
4-[(4-tert-butylphenyl)sulfanylmethyl]pyridine-2-carbonitrile
CID 63884637
2-methyl-3-[(3-methyl-2-pyridinyl)methylsulfanyl]aniline
CID 112650543

Frequently Asked Questions

What is the IUPAC name of 4-[(3-amino-2-methylphenyl)sulfanylmethyl]pyridine-2-carbonitrile?
The IUPAC name of 4-[(3-amino-2-methylphenyl)sulfanylmethyl]pyridine-2-carbonitrile (CID 79143782) is 4-[(3-amino-2-methylphenyl)sulfanylmethyl]pyridine-2-carbonitrile.
What is the SMILES notation for 4-[(3-amino-2-methylphenyl)sulfanylmethyl]pyridine-2-carbonitrile?
The canonical SMILES for 4-[(3-amino-2-methylphenyl)sulfanylmethyl]pyridine-2-carbonitrile is Cc1c(N)cccc1SCc1ccnc(C#N)c1.
What is the InChIKey of 4-[(3-amino-2-methylphenyl)sulfanylmethyl]pyridine-2-carbonitrile?
The InChIKey is PXOHPKSZIRREEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3S/c1-10-13(16)3-2-4-14(10)18-9-11-5-6-17-12(7-11)8-15/h2-7H,9,16H2,1H3.
What are the key properties of 4-[(3-amino-2-methylphenyl)sulfanylmethyl]pyridine-2-carbonitrile?
4-[(3-amino-2-methylphenyl)sulfanylmethyl]pyridine-2-carbonitrile has a molecular weight of 255.35 g/mol, XLogP of 3.14, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-amino-2-methylphenyl)sulfanylmethyl]pyridine-2-carbonitrile is sourced from PubChem (CID 79143782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).