4-[(4-amino-2-methoxyphenyl)sulfanylmethyl]pyridine-2-carbonitrile

C14H13N3OS — CID 79829829

IUPAC4-[(4-amino-2-methoxyphenyl)sulfanylmethyl]pyridine-2-carbonitrile
SMILESCOc1cc(N)ccc1SCc1ccnc(C#N)c1
InChIInChI=1S/C14H13N3OS/c1-18-13-7-11(16)2-3-14(13)19-9-10-4-5-17-12(6-10)8-15/h2-7H,9,16H2,1H3
InChIKeyHCTIVEWRCGQUEQ-UHFFFAOYSA-N
MW271.35 g/mol
LogP2.84
Rot. Bonds4

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

4-[(4-amino-2-methoxyphenyl)sulfanylmethyl]pyridine-2-carbonitrile (PubChem CID 79829829) has the molecular formula C14H13N3OS and a molecular weight of 271.35 g/mol. Its IUPAC name is 4-[(4-amino-2-methoxyphenyl)sulfanylmethyl]pyridine-2-carbonitrile.

Molecular Properties

Compound Name4-[(4-amino-2-methoxyphenyl)sulfanylmethyl]pyridine-2-carbonitrile
PubChem CID79829829
Molecular FormulaC14H13N3OS
Molecular Weight271.35 g/mol
Exact Mass271.08
IUPAC Name4-[(4-amino-2-methoxyphenyl)sulfanylmethyl]pyridine-2-carbonitrile
SMILESCOc1cc(N)ccc1SCc1ccnc(C#N)c1
InChIInChI=1S/C14H13N3OS/c1-18-13-7-11(16)2-3-14(13)19-9-10-4-5-17-12(6-10)8-15/h2-7H,9,16H2,1H3
InChIKeyHCTIVEWRCGQUEQ-UHFFFAOYSA-N
XLogP2.84
TPSA71.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.35
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-amino-2-methoxyphenyl)sulfanylmethyl]pyridine-2-carbonitrile?
The IUPAC name of 4-[(4-amino-2-methoxyphenyl)sulfanylmethyl]pyridine-2-carbonitrile (CID 79829829) is 4-[(4-amino-2-methoxyphenyl)sulfanylmethyl]pyridine-2-carbonitrile.
What is the SMILES notation for 4-[(4-amino-2-methoxyphenyl)sulfanylmethyl]pyridine-2-carbonitrile?
The canonical SMILES for 4-[(4-amino-2-methoxyphenyl)sulfanylmethyl]pyridine-2-carbonitrile is COc1cc(N)ccc1SCc1ccnc(C#N)c1.
What is the InChIKey of 4-[(4-amino-2-methoxyphenyl)sulfanylmethyl]pyridine-2-carbonitrile?
The InChIKey is HCTIVEWRCGQUEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3OS/c1-18-13-7-11(16)2-3-14(13)19-9-10-4-5-17-12(6-10)8-15/h2-7H,9,16H2,1H3.
What are the key properties of 4-[(4-amino-2-methoxyphenyl)sulfanylmethyl]pyridine-2-carbonitrile?
4-[(4-amino-2-methoxyphenyl)sulfanylmethyl]pyridine-2-carbonitrile has a molecular weight of 271.35 g/mol, XLogP of 2.84, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-amino-2-methoxyphenyl)sulfanylmethyl]pyridine-2-carbonitrile is sourced from PubChem (CID 79829829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).