2-amino-6-[(6-chloro-3-pyridinyl)methylsulfanyl]-4-methylpyridine-3,5-dicarbonitrile

C14H10ClN5S — CID 23007758

IUPAC2-amino-6-[(6-chloro-3-pyridinyl)methylsulfanyl]-4-methylpyridine-3,5-dicarbonitrile
SMILESCc1c(C#N)c(N)nc(SCc2ccc(Cl)nc2)c1C#N
InChIInChI=1S/C14H10ClN5S/c1-8-10(4-16)13(18)20-14(11(8)5-17)21-7-9-2-3-12(15)19-6-9/h2-3,6H,7H2,1H3,(H2,18,20)
InChIKeyXZXOODWTKWALMS-UHFFFAOYSA-N
MW315.79 g/mol
LogP3.06
Rot. Bonds3

About 2-amino-6-[(6-chloro-3-pyridinyl)methylsulfanyl]-4-methylpyridine-3,5-dicarbonitrile

2-amino-6-[(6-chloro-3-pyridinyl)methylsulfanyl]-4-methylpyridine-3,5-dicarbonitrile (PubChem CID 23007758) has the molecular formula C14H10ClN5S and a molecular weight of 315.79 g/mol. Its IUPAC name is 2-amino-6-[(6-chloro-3-pyridinyl)methylsulfanyl]-4-methylpyridine-3,5-dicarbonitrile.

Molecular Properties

Compound Name2-amino-6-[(6-chloro-3-pyridinyl)methylsulfanyl]-4-methylpyridine-3,5-dicarbonitrile
PubChem CID23007758
Molecular FormulaC14H10ClN5S
Molecular Weight315.79 g/mol
Exact Mass315.03
IUPAC Name2-amino-6-[(6-chloro-3-pyridinyl)methylsulfanyl]-4-methylpyridine-3,5-dicarbonitrile
SMILESCc1c(C#N)c(N)nc(SCc2ccc(Cl)nc2)c1C#N
InChIInChI=1S/C14H10ClN5S/c1-8-10(4-16)13(18)20-14(11(8)5-17)21-7-9-2-3-12(15)19-6-9/h2-3,6H,7H2,1H3,(H2,18,20)
InChIKeyXZXOODWTKWALMS-UHFFFAOYSA-N
XLogP3.06
TPSA99.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.79
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

4-[(6-amino-3,5-dicyano-4-methyl-2-pyridinyl)sulfanylmethyl]benzoic acid
CID 23007756
2-amino-4-(4-fluorophenyl)-6-[(4-fluorophenyl)methylsulfanyl]pyridine-3,5-dicarbonitrile
CID 1387121
2-[(6-chloro-3-pyridinyl)methylsulfanyl]-6-phenylpyridine-3-carbonitrile
CID 845692
2-[(6-chloro-3-pyridinyl)methylsulfanyl]-4,6-dimethylpyrimidine
CID 60716308
2-amino-6-benzylsulfanyl-4-ethylpyridine-3,5-dicarbonitrile
CID 745538
4-[(6-chloro-3-pyridinyl)methylsulfanyl]aniline
CID 20537892
3-[(4-chlorophenyl)methylsulfanyl]-5,6-dimethylpyridazine-4-carbonitrile
CID 115577669
2-[(6-amino-3,5-dicyano-4-methyl-2-pyridinyl)sulfanyl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 23007680
4-amino-6-benzylsulfanyl-2-methylsulfanylpyrimidine-5-carbonitrile
CID 135005337
5-[(6-chloro-3-pyridinyl)methylsulfanyl]-1,3-thiazol-2-amine
CID 43250005
2-[(6-amino-3,5-dicyano-4-methyl-2-pyridinyl)sulfanyl]-N,N-diethylacetamide
CID 23007633
2-amino-4-[5-[(2S)-1-methoxypropan-2-yl]oxy-2-pyridinyl]-6-(pyridin-3-ylmethylsulfanyl)pyridine-3,5-dicarbonitrile
CID 176709856

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-[(6-chloro-3-pyridinyl)methylsulfanyl]-4-methylpyridine-3,5-dicarbonitrile?
The IUPAC name of 2-amino-6-[(6-chloro-3-pyridinyl)methylsulfanyl]-4-methylpyridine-3,5-dicarbonitrile (CID 23007758) is 2-amino-6-[(6-chloro-3-pyridinyl)methylsulfanyl]-4-methylpyridine-3,5-dicarbonitrile.
What is the SMILES notation for 2-amino-6-[(6-chloro-3-pyridinyl)methylsulfanyl]-4-methylpyridine-3,5-dicarbonitrile?
The canonical SMILES for 2-amino-6-[(6-chloro-3-pyridinyl)methylsulfanyl]-4-methylpyridine-3,5-dicarbonitrile is Cc1c(C#N)c(N)nc(SCc2ccc(Cl)nc2)c1C#N.
What is the InChIKey of 2-amino-6-[(6-chloro-3-pyridinyl)methylsulfanyl]-4-methylpyridine-3,5-dicarbonitrile?
The InChIKey is XZXOODWTKWALMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClN5S/c1-8-10(4-16)13(18)20-14(11(8)5-17)21-7-9-2-3-12(15)19-6-9/h2-3,6H,7H2,1H3,(H2,18,20).
What are the key properties of 2-amino-6-[(6-chloro-3-pyridinyl)methylsulfanyl]-4-methylpyridine-3,5-dicarbonitrile?
2-amino-6-[(6-chloro-3-pyridinyl)methylsulfanyl]-4-methylpyridine-3,5-dicarbonitrile has a molecular weight of 315.79 g/mol, XLogP of 3.06, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-[(6-chloro-3-pyridinyl)methylsulfanyl]-4-methylpyridine-3,5-dicarbonitrile is sourced from PubChem (CID 23007758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).