2-methyl-4-[(E)-1-[1-[[6-(methylamino)-2-pyridinyl]amino]ethenylsulfanyl]prop-1-en-2-yl]phenol

C18H21N3OS — CID 167162541

IUPAC2-methyl-4-[(E)-1-[1-[[6-(methylamino)-2-pyridinyl]amino]ethenylsulfanyl]prop-1-en-2-yl]phenol
SMILESC=C(Nc1cccc(NC)n1)S/C=C(\C)c1ccc(O)c(C)c1
InChIInChI=1S/C18H21N3OS/c1-12-10-15(8-9-16(12)22)13(2)11-23-14(3)20-18-7-5-6-17(19-4)21-18/h5-11,22H,3H2,1-2,4H3,(H2,19,20,21)/b13-11+
InChIKeySYAHUJUPHGIJCT-ACCUITESSA-N
MW327.45 g/mol
LogP4.81
Rot. Bonds6

About 2-methyl-4-[(E)-1-[1-[[6-(methylamino)-2-pyridinyl]amino]ethenylsulfanyl]prop-1-en-2-yl]phenol

2-methyl-4-[(E)-1-[1-[[6-(methylamino)-2-pyridinyl]amino]ethenylsulfanyl]prop-1-en-2-yl]phenol (PubChem CID 167162541) has the molecular formula C18H21N3OS and a molecular weight of 327.45 g/mol. Its IUPAC name is 2-methyl-4-[(E)-1-[1-[[6-(methylamino)-2-pyridinyl]amino]ethenylsulfanyl]prop-1-en-2-yl]phenol.

Molecular Properties

Compound Name2-methyl-4-[(E)-1-[1-[[6-(methylamino)-2-pyridinyl]amino]ethenylsulfanyl]prop-1-en-2-yl]phenol
PubChem CID167162541
Molecular FormulaC18H21N3OS
Molecular Weight327.45 g/mol
Exact Mass327.14
IUPAC Name2-methyl-4-[(E)-1-[1-[[6-(methylamino)-2-pyridinyl]amino]ethenylsulfanyl]prop-1-en-2-yl]phenol
SMILESC=C(Nc1cccc(NC)n1)S/C=C(\C)c1ccc(O)c(C)c1
InChIInChI=1S/C18H21N3OS/c1-12-10-15(8-9-16(12)22)13(2)11-23-14(3)20-18-7-5-6-17(19-4)21-18/h5-11,22H,3H2,1-2,4H3,(H2,19,20,21)/b13-11+
InChIKeySYAHUJUPHGIJCT-ACCUITESSA-N
XLogP4.81
TPSA57.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.45
LogP ≤ 54.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-[(E)-1-[1-[(6-methyl-2-pyridinyl)amino]ethenylsulfanyl]prop-1-en-2-yl]benzoate
CID 167162552
N-(2,6-difluorophenyl)-4-hydroxy-3-methylbenzamide
CID 103956615
N-(3-acetylphenyl)-4-hydroxy-3-methylbenzamide
CID 103955356
N-(4,6-dimethylpyrimidin-2-yl)-4-hydroxy-3-methylbenzamide
CID 107676575
4-hydroxy-3-methyl-N-(5-methyl-1H-pyrazol-3-yl)benzamide
CID 113357499
4-[1-(4-hydroxy-3-methylphenyl)ethenylamino]benzene-1,2-diol
CID 89193854
N-(2,6-dibromophenyl)-4-hydroxy-3-methylbenzamide
CID 107676885
N-(6-bromo-2-pyridinyl)-3-hydroxy-4-methylbenzamide
CID 43520349
N-(2-fluorophenyl)-4-hydroxy-3-methylbenzamide
CID 103955332
N-(2,6-diethylphenyl)-4-hydroxy-3-methylbenzamide
CID 103956619
4-hydroxy-3-methyl-N-[3-(trifluoromethyl)phenyl]benzamide
CID 103955327
N-[2-(difluoromethylsulfanyl)phenyl]-4-hydroxy-3-methylbenzamide
CID 103956330

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[(E)-1-[1-[[6-(methylamino)-2-pyridinyl]amino]ethenylsulfanyl]prop-1-en-2-yl]phenol?
The IUPAC name of 2-methyl-4-[(E)-1-[1-[[6-(methylamino)-2-pyridinyl]amino]ethenylsulfanyl]prop-1-en-2-yl]phenol (CID 167162541) is 2-methyl-4-[(E)-1-[1-[[6-(methylamino)-2-pyridinyl]amino]ethenylsulfanyl]prop-1-en-2-yl]phenol.
What is the SMILES notation for 2-methyl-4-[(E)-1-[1-[[6-(methylamino)-2-pyridinyl]amino]ethenylsulfanyl]prop-1-en-2-yl]phenol?
The canonical SMILES for 2-methyl-4-[(E)-1-[1-[[6-(methylamino)-2-pyridinyl]amino]ethenylsulfanyl]prop-1-en-2-yl]phenol is C=C(Nc1cccc(NC)n1)S/C=C(\C)c1ccc(O)c(C)c1.
What is the InChIKey of 2-methyl-4-[(E)-1-[1-[[6-(methylamino)-2-pyridinyl]amino]ethenylsulfanyl]prop-1-en-2-yl]phenol?
The InChIKey is SYAHUJUPHGIJCT-ACCUITESSA-N. The full InChI is InChI=1S/C18H21N3OS/c1-12-10-15(8-9-16(12)22)13(2)11-23-14(3)20-18-7-5-6-17(19-4)21-18/h5-11,22H,3H2,1-2,4H3,(H2,19,20,21)/b13-11+.
What are the key properties of 2-methyl-4-[(E)-1-[1-[[6-(methylamino)-2-pyridinyl]amino]ethenylsulfanyl]prop-1-en-2-yl]phenol?
2-methyl-4-[(E)-1-[1-[[6-(methylamino)-2-pyridinyl]amino]ethenylsulfanyl]prop-1-en-2-yl]phenol has a molecular weight of 327.45 g/mol, XLogP of 4.81, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[(E)-1-[1-[[6-(methylamino)-2-pyridinyl]amino]ethenylsulfanyl]prop-1-en-2-yl]phenol is sourced from PubChem (CID 167162541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).