4-amino-3-fluorobenzonitrile;2-(4-hydroxysulfanyl-1H-pyrrol-2-yl)-4-methylpyridine

C17H15FN4OS — CID 166153287

IUPAC4-amino-3-fluorobenzonitrile;2-(4-hydroxysulfanyl-1H-pyrrol-2-yl)-4-methylpyridine
SMILESCc1ccnc(-c2cc(SO)c[nH]2)c1.N#Cc1ccc(N)c(F)c1
InChIInChI=1S/C10H10N2OS.C7H5FN2/c1-7-2-3-11-9(4-7)10-5-8(14-13)6-12-10;8-6-3-5(4-9)1-2-7(6)10/h2-6,12-13H,1H3;1-3H,10H2
InChIKeyQVHFCRLYMNFAHA-UHFFFAOYSA-N
MW342.40 g/mol
LogP4.23
Rot. Bonds2

About 4-amino-3-fluorobenzonitrile;2-(4-hydroxysulfanyl-1H-pyrrol-2-yl)-4-methylpyridine

4-amino-3-fluorobenzonitrile;2-(4-hydroxysulfanyl-1H-pyrrol-2-yl)-4-methylpyridine (PubChem CID 166153287) has the molecular formula C17H15FN4OS and a molecular weight of 342.40 g/mol. Its IUPAC name is 4-amino-3-fluorobenzonitrile;2-(4-hydroxysulfanyl-1H-pyrrol-2-yl)-4-methylpyridine.

Molecular Properties

Compound Name4-amino-3-fluorobenzonitrile;2-(4-hydroxysulfanyl-1H-pyrrol-2-yl)-4-methylpyridine
PubChem CID166153287
Molecular FormulaC17H15FN4OS
Molecular Weight342.40 g/mol
Exact Mass342.10
IUPAC Name4-amino-3-fluorobenzonitrile;2-(4-hydroxysulfanyl-1H-pyrrol-2-yl)-4-methylpyridine
SMILESCc1ccnc(-c2cc(SO)c[nH]2)c1.N#Cc1ccc(N)c(F)c1
InChIInChI=1S/C10H10N2OS.C7H5FN2/c1-7-2-3-11-9(4-7)10-5-8(14-13)6-12-10;8-6-3-5(4-9)1-2-7(6)10/h2-6,12-13H,1H3;1-3H,10H2
InChIKeyQVHFCRLYMNFAHA-UHFFFAOYSA-N
XLogP4.23
TPSA98.72 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 54.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-amino-3-fluorobenzonitrile;methane
CID 174516091
acetic acid;4-amino-3-fluorobenzonitrile;sulfuric acid
CID 175589874
4-amino-3-fluorobenzonitrile;5-phenyl-1H-pyrrole-3-thiol
CID 166153645
3-[(2-amino-5-methylphenyl)sulfanylmethyl]-4-fluorobenzonitrile
CID 79142640
2-(3-methylphenyl)pyridine-4-carbonitrile
CID 102306874
4-[2-(4-amino-3-fluorophenyl)sulfanylethoxy]benzonitrile
CID 79141816
4-amino-3-fluorobenzonitrile;5-(3-ethenylphenyl)-1H-pyrrole-3-thiol
CID 166153249
4-amino-3-fluorobenzonitrile;4-(3-methoxyphenyl)-1H-pyrrole-3-thiol
CID 166153421
ethane;2-(4-fluoro-2-pyridinyl)-4-methylpyridine
CID 170630343
3-[(6-amino-3-pyridinyl)sulfanylmethyl]-4-fluorobenzonitrile
CID 43302207
4-amino-3-methylbenzonitrile
CID 7010316
4-fluoro-3-(4-methyl-2-pyridinyl)aniline
CID 22473541

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-fluorobenzonitrile;2-(4-hydroxysulfanyl-1H-pyrrol-2-yl)-4-methylpyridine?
The IUPAC name of 4-amino-3-fluorobenzonitrile;2-(4-hydroxysulfanyl-1H-pyrrol-2-yl)-4-methylpyridine (CID 166153287) is 4-amino-3-fluorobenzonitrile;2-(4-hydroxysulfanyl-1H-pyrrol-2-yl)-4-methylpyridine.
What is the SMILES notation for 4-amino-3-fluorobenzonitrile;2-(4-hydroxysulfanyl-1H-pyrrol-2-yl)-4-methylpyridine?
The canonical SMILES for 4-amino-3-fluorobenzonitrile;2-(4-hydroxysulfanyl-1H-pyrrol-2-yl)-4-methylpyridine is Cc1ccnc(-c2cc(SO)c[nH]2)c1.N#Cc1ccc(N)c(F)c1.
What is the InChIKey of 4-amino-3-fluorobenzonitrile;2-(4-hydroxysulfanyl-1H-pyrrol-2-yl)-4-methylpyridine?
The InChIKey is QVHFCRLYMNFAHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2OS.C7H5FN2/c1-7-2-3-11-9(4-7)10-5-8(14-13)6-12-10;8-6-3-5(4-9)1-2-7(6)10/h2-6,12-13H,1H3;1-3H,10H2.
What are the key properties of 4-amino-3-fluorobenzonitrile;2-(4-hydroxysulfanyl-1H-pyrrol-2-yl)-4-methylpyridine?
4-amino-3-fluorobenzonitrile;2-(4-hydroxysulfanyl-1H-pyrrol-2-yl)-4-methylpyridine has a molecular weight of 342.40 g/mol, XLogP of 4.23, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-fluorobenzonitrile;2-(4-hydroxysulfanyl-1H-pyrrol-2-yl)-4-methylpyridine is sourced from PubChem (CID 166153287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).