4-[(4-aminophenyl)sulfinylmethyl]pyridine-2-carbonitrile

C13H11N3OS — CID 63881039

IUPAC4-[(4-aminophenyl)sulfinylmethyl]pyridine-2-carbonitrile
SMILESN#Cc1cc(CS(=O)c2ccc(N)cc2)ccn1
InChIInChI=1S/C13H11N3OS/c14-8-12-7-10(5-6-16-12)9-18(17)13-3-1-11(15)2-4-13/h1-7H,9,15H2
InChIKeyQCBTXFFZDWYYTM-UHFFFAOYSA-N
MW257.32 g/mol
LogP1.84
Rot. Bonds3

About 4-[(4-aminophenyl)sulfinylmethyl]pyridine-2-carbonitrile

4-[(4-aminophenyl)sulfinylmethyl]pyridine-2-carbonitrile (PubChem CID 63881039) has the molecular formula C13H11N3OS and a molecular weight of 257.32 g/mol. Its IUPAC name is 4-[(4-aminophenyl)sulfinylmethyl]pyridine-2-carbonitrile.

Molecular Properties

Compound Name4-[(4-aminophenyl)sulfinylmethyl]pyridine-2-carbonitrile
PubChem CID63881039
Molecular FormulaC13H11N3OS
Molecular Weight257.32 g/mol
Exact Mass257.06
IUPAC Name4-[(4-aminophenyl)sulfinylmethyl]pyridine-2-carbonitrile
SMILESN#Cc1cc(CS(=O)c2ccc(N)cc2)ccn1
InChIInChI=1S/C13H11N3OS/c14-8-12-7-10(5-6-16-12)9-18(17)13-3-1-11(15)2-4-13/h1-7H,9,15H2
InChIKeyQCBTXFFZDWYYTM-UHFFFAOYSA-N
XLogP1.84
TPSA79.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.32
LogP ≤ 51.84
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-[(4-bromophenyl)sulfinylmethyl]pyridine-2-carbonitrile
CID 64691308
4-[(6-amino-1,3-benzothiazol-2-yl)sulfinylmethyl]pyridine-2-carbonitrile
CID 63880653
4-[(6-amino-1H-benzimidazol-2-yl)sulfinylmethyl]pyridine-2-carbonitrile
CID 63880844
4-[(2-amino-5-methoxyphenyl)sulfinylmethyl]pyridine-2-carbonitrile
CID 81207543
4-[(2,4-dimethylphenyl)sulfinylmethyl]pyridine-2-carbonitrile
CID 64692091
(2-cyano-4-pyridinyl)methyl 4-aminobenzoate
CID 63881412
4-[(2-methoxyphenyl)sulfinylmethyl]pyridine-2-carbonitrile
CID 64692489
4-[[(4-aminophenyl)methyl-propan-2-ylamino]methyl]pyridine-2-carbonitrile
CID 63880581
4-(3-methoxypropylsulfinylmethyl)pyridine-2-carbonitrile
CID 64689814
(2-cyano-4-pyridinyl)methyl 2,4-diaminobenzoate
CID 63881223
(2-cyano-4-pyridinyl)methylcarbamic acid
CID 126744334
4-[(4-bromophenyl)methylsulfinyl]aniline
CID 61368304

Frequently Asked Questions

What is the IUPAC name of 4-[(4-aminophenyl)sulfinylmethyl]pyridine-2-carbonitrile?
The IUPAC name of 4-[(4-aminophenyl)sulfinylmethyl]pyridine-2-carbonitrile (CID 63881039) is 4-[(4-aminophenyl)sulfinylmethyl]pyridine-2-carbonitrile.
What is the SMILES notation for 4-[(4-aminophenyl)sulfinylmethyl]pyridine-2-carbonitrile?
The canonical SMILES for 4-[(4-aminophenyl)sulfinylmethyl]pyridine-2-carbonitrile is N#Cc1cc(CS(=O)c2ccc(N)cc2)ccn1.
What is the InChIKey of 4-[(4-aminophenyl)sulfinylmethyl]pyridine-2-carbonitrile?
The InChIKey is QCBTXFFZDWYYTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3OS/c14-8-12-7-10(5-6-16-12)9-18(17)13-3-1-11(15)2-4-13/h1-7H,9,15H2.
What are the key properties of 4-[(4-aminophenyl)sulfinylmethyl]pyridine-2-carbonitrile?
4-[(4-aminophenyl)sulfinylmethyl]pyridine-2-carbonitrile has a molecular weight of 257.32 g/mol, XLogP of 1.84, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-aminophenyl)sulfinylmethyl]pyridine-2-carbonitrile is sourced from PubChem (CID 63881039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).