6-amino-4-(3-chloro-4-hydroxyphenyl)-3,5-bis(methyliminomethyl)-1H-pyridine-2-thione

C15H15ClN4OS — CID 142055066

IUPAC6-amino-4-(3-chloro-4-hydroxyphenyl)-3,5-bis(methyliminomethyl)-1H-pyridine-2-thione
SMILESC/N=C/c1c(N)[nH]c(=S)c(/C=N/C)c1-c1ccc(O)c(Cl)c1
InChIInChI=1S/C15H15ClN4OS/c1-18-6-9-13(8-3-4-12(21)11(16)5-8)10(7-19-2)15(22)20-14(9)17/h3-7,21H,1-2H3,(H3,17,20,22)/b18-6+,19-7+
InChIKeyZFAOPMVMYRRZBC-JRGWAENISA-N
MW334.83 g/mol
LogP3.45
Rot. Bonds3

About 6-amino-4-(3-chloro-4-hydroxyphenyl)-3,5-bis(methyliminomethyl)-1H-pyridine-2-thione

6-amino-4-(3-chloro-4-hydroxyphenyl)-3,5-bis(methyliminomethyl)-1H-pyridine-2-thione (PubChem CID 142055066) has the molecular formula C15H15ClN4OS and a molecular weight of 334.83 g/mol. Its IUPAC name is 6-amino-4-(3-chloro-4-hydroxyphenyl)-3,5-bis(methyliminomethyl)-1H-pyridine-2-thione.

Molecular Properties

Compound Name6-amino-4-(3-chloro-4-hydroxyphenyl)-3,5-bis(methyliminomethyl)-1H-pyridine-2-thione
PubChem CID142055066
Molecular FormulaC15H15ClN4OS
Molecular Weight334.83 g/mol
Exact Mass334.07
IUPAC Name6-amino-4-(3-chloro-4-hydroxyphenyl)-3,5-bis(methyliminomethyl)-1H-pyridine-2-thione
SMILESC/N=C/c1c(N)[nH]c(=S)c(/C=N/C)c1-c1ccc(O)c(Cl)c1
InChIInChI=1S/C15H15ClN4OS/c1-18-6-9-13(8-3-4-12(21)11(16)5-8)10(7-19-2)15(22)20-14(9)17/h3-7,21H,1-2H3,(H3,17,20,22)/b18-6+,19-7+
InChIKeyZFAOPMVMYRRZBC-JRGWAENISA-N
XLogP3.45
TPSA86.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.83
LogP ≤ 53.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-amino-4-(3-chloro-4-hydroxyphenyl)-3,5-bis(methyliminomethyl)-1H-pyridine-2-thione?
The IUPAC name of 6-amino-4-(3-chloro-4-hydroxyphenyl)-3,5-bis(methyliminomethyl)-1H-pyridine-2-thione (CID 142055066) is 6-amino-4-(3-chloro-4-hydroxyphenyl)-3,5-bis(methyliminomethyl)-1H-pyridine-2-thione.
What is the SMILES notation for 6-amino-4-(3-chloro-4-hydroxyphenyl)-3,5-bis(methyliminomethyl)-1H-pyridine-2-thione?
The canonical SMILES for 6-amino-4-(3-chloro-4-hydroxyphenyl)-3,5-bis(methyliminomethyl)-1H-pyridine-2-thione is C/N=C/c1c(N)[nH]c(=S)c(/C=N/C)c1-c1ccc(O)c(Cl)c1.
What is the InChIKey of 6-amino-4-(3-chloro-4-hydroxyphenyl)-3,5-bis(methyliminomethyl)-1H-pyridine-2-thione?
The InChIKey is ZFAOPMVMYRRZBC-JRGWAENISA-N. The full InChI is InChI=1S/C15H15ClN4OS/c1-18-6-9-13(8-3-4-12(21)11(16)5-8)10(7-19-2)15(22)20-14(9)17/h3-7,21H,1-2H3,(H3,17,20,22)/b18-6+,19-7+.
What are the key properties of 6-amino-4-(3-chloro-4-hydroxyphenyl)-3,5-bis(methyliminomethyl)-1H-pyridine-2-thione?
6-amino-4-(3-chloro-4-hydroxyphenyl)-3,5-bis(methyliminomethyl)-1H-pyridine-2-thione has a molecular weight of 334.83 g/mol, XLogP of 3.45, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-4-(3-chloro-4-hydroxyphenyl)-3,5-bis(methyliminomethyl)-1H-pyridine-2-thione is sourced from PubChem (CID 142055066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).