4-[(2-amino-5-methylphenyl)sulfanylmethyl]pyridine-2-carbonitrile

C14H13N3S — CID 79142072

IUPAC4-[(2-amino-5-methylphenyl)sulfanylmethyl]pyridine-2-carbonitrile
SMILESCc1ccc(N)c(SCc2ccnc(C#N)c2)c1
InChIInChI=1S/C14H13N3S/c1-10-2-3-13(16)14(6-10)18-9-11-4-5-17-12(7-11)8-15/h2-7H,9,16H2,1H3
InChIKeyHGKRDWOICUIEHZ-UHFFFAOYSA-N
MW255.35 g/mol
LogP3.14
Rot. Bonds3

About 4-[(2-amino-5-methylphenyl)sulfanylmethyl]pyridine-2-carbonitrile

4-[(2-amino-5-methylphenyl)sulfanylmethyl]pyridine-2-carbonitrile (PubChem CID 79142072) has the molecular formula C14H13N3S and a molecular weight of 255.35 g/mol. Its IUPAC name is 4-[(2-amino-5-methylphenyl)sulfanylmethyl]pyridine-2-carbonitrile.

Molecular Properties

Compound Name4-[(2-amino-5-methylphenyl)sulfanylmethyl]pyridine-2-carbonitrile
PubChem CID79142072
Molecular FormulaC14H13N3S
Molecular Weight255.35 g/mol
Exact Mass255.08
IUPAC Name4-[(2-amino-5-methylphenyl)sulfanylmethyl]pyridine-2-carbonitrile
SMILESCc1ccc(N)c(SCc2ccnc(C#N)c2)c1
InChIInChI=1S/C14H13N3S/c1-10-2-3-13(16)14(6-10)18-9-11-4-5-17-12(7-11)8-15/h2-7H,9,16H2,1H3
InChIKeyHGKRDWOICUIEHZ-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-ethoxyphenyl)sulfanylmethyl]pyridine-2-carbonitrile
CID 79527013
4-[(3-amino-2-methylphenyl)sulfanylmethyl]pyridine-2-carbonitrile
CID 79143782
4-[(2-fluorophenyl)sulfanylmethyl]pyridine-2-carbonitrile
CID 63885602
4-[(4-amino-2-methoxyphenyl)sulfanylmethyl]pyridine-2-carbonitrile
CID 79829829
4-[[2-amino-4-(trifluoromethyl)phenyl]sulfanylmethyl]pyridine-2-carbonitrile
CID 63881365
4-[(3-amino-2-pyridinyl)sulfanylmethyl]pyridine-2-carbonitrile
CID 63881758
4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]pyridine-2-carbonitrile
CID 63886379
2-[(3,5-dimethylphenyl)methylsulfanyl]-4-methylaniline
CID 79142554
4-[(6-amino-3-pyridinyl)sulfanylmethyl]pyridine-2-carbonitrile
CID 63881760
4-methyl-2-(quinolin-6-ylmethylsulfanyl)aniline
CID 79142489
4-[(2-amino-4-methylphenyl)sulfonylmethyl]pyridine-2-carbonitrile
CID 81191591
4-[(4-tert-butylphenyl)sulfanylmethyl]pyridine-2-carbonitrile
CID 63884637

Frequently Asked Questions

What is the IUPAC name of 4-[(2-amino-5-methylphenyl)sulfanylmethyl]pyridine-2-carbonitrile?
The IUPAC name of 4-[(2-amino-5-methylphenyl)sulfanylmethyl]pyridine-2-carbonitrile (CID 79142072) is 4-[(2-amino-5-methylphenyl)sulfanylmethyl]pyridine-2-carbonitrile.
What is the SMILES notation for 4-[(2-amino-5-methylphenyl)sulfanylmethyl]pyridine-2-carbonitrile?
The canonical SMILES for 4-[(2-amino-5-methylphenyl)sulfanylmethyl]pyridine-2-carbonitrile is Cc1ccc(N)c(SCc2ccnc(C#N)c2)c1.
What is the InChIKey of 4-[(2-amino-5-methylphenyl)sulfanylmethyl]pyridine-2-carbonitrile?
The InChIKey is HGKRDWOICUIEHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3S/c1-10-2-3-13(16)14(6-10)18-9-11-4-5-17-12(7-11)8-15/h2-7H,9,16H2,1H3.
What are the key properties of 4-[(2-amino-5-methylphenyl)sulfanylmethyl]pyridine-2-carbonitrile?
4-[(2-amino-5-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-[(2-amino-5-methylphenyl)sulfanylmethyl]pyridine-2-carbonitrile is sourced from PubChem (CID 79142072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).