N-[3-[(4-methylsulfanylpyrimidin-2-yl)methyl]phenyl]prop-2-enamide

C15H15N3OS — CID 148985533

IUPACN-[3-[(4-methylsulfanylpyrimidin-2-yl)methyl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Cc2nccc(SC)n2)c1
InChIInChI=1S/C15H15N3OS/c1-3-14(19)17-12-6-4-5-11(9-12)10-13-16-8-7-15(18-13)20-2/h3-9H,1,10H2,2H3,(H,17,19)
InChIKeyPWOYQWNTUJSUCE-UHFFFAOYSA-N
MW285.37 g/mol
LogP2.91
Rot. Bonds5

About N-[3-[(4-methylsulfanylpyrimidin-2-yl)methyl]phenyl]prop-2-enamide

N-[3-[(4-methylsulfanylpyrimidin-2-yl)methyl]phenyl]prop-2-enamide (PubChem CID 148985533) has the molecular formula C15H15N3OS and a molecular weight of 285.37 g/mol. Its IUPAC name is N-[3-[(4-methylsulfanylpyrimidin-2-yl)methyl]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[(4-methylsulfanylpyrimidin-2-yl)methyl]phenyl]prop-2-enamide
PubChem CID148985533
Molecular FormulaC15H15N3OS
Molecular Weight285.37 g/mol
Exact Mass285.09
IUPAC NameN-[3-[(4-methylsulfanylpyrimidin-2-yl)methyl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Cc2nccc(SC)n2)c1
InChIInChI=1S/C15H15N3OS/c1-3-14(19)17-12-6-4-5-11(9-12)10-13-16-8-7-15(18-13)20-2/h3-9H,1,10H2,2H3,(H,17,19)
InChIKeyPWOYQWNTUJSUCE-UHFFFAOYSA-N
XLogP2.91
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[4-[2-[(3-methoxy-4-sulfamoylphenyl)methyl]pyrimidin-4-yl]sulfanylphenyl]prop-2-enamide
CID 157339308
N-[3-[[5,5-dimethyl-2-(methylamino)-6-oxopyrrolo[2,3-d]pyrimidin-7-yl]methyl]phenyl]prop-2-enamide
CID 144952655
N-[3-[(4-pyridin-2-ylsulfanylpyrimidin-2-yl)amino]phenyl]prop-2-enamide
CID 24989915
N-(3-methoxyphenyl)prop-2-enamide
CID 4069606
2-(3-methoxyanilino)-N-phenyl-4-[[3-(prop-2-enoylamino)phenyl]methyl]pyrimidine-5-carboxamide
CID 89432607
N-[3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide
CID 126501952
ethane;N-[3-[[(2,5,6-trimethylpyrimidin-4-yl)amino]methyl]phenyl]prop-2-enamide
CID 144952657
N-[3-[3-(methylamino)quinoxalin-6-yl]phenyl]prop-2-enamide
CID 162527697
N-methyl-N'-[3-(prop-2-enoylamino)phenyl]hexanediamide
CID 176658627
N-[3-[2-[(6-methylsulfanyl-3-pyridinyl)amino]thieno[3,2-d]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;hydrate
CID 157227201
N-(3-tert-butylphenyl)prop-2-enamide
CID 59788882
(E)-3-chloro-N-[3-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]sulfanylphenyl]prop-2-enamide
CID 146873375

Frequently Asked Questions

What is the IUPAC name of N-[3-[(4-methylsulfanylpyrimidin-2-yl)methyl]phenyl]prop-2-enamide?
The IUPAC name of N-[3-[(4-methylsulfanylpyrimidin-2-yl)methyl]phenyl]prop-2-enamide (CID 148985533) is N-[3-[(4-methylsulfanylpyrimidin-2-yl)methyl]phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[(4-methylsulfanylpyrimidin-2-yl)methyl]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-[(4-methylsulfanylpyrimidin-2-yl)methyl]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(Cc2nccc(SC)n2)c1.
What is the InChIKey of N-[3-[(4-methylsulfanylpyrimidin-2-yl)methyl]phenyl]prop-2-enamide?
The InChIKey is PWOYQWNTUJSUCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3OS/c1-3-14(19)17-12-6-4-5-11(9-12)10-13-16-8-7-15(18-13)20-2/h3-9H,1,10H2,2H3,(H,17,19).
What are the key properties of N-[3-[(4-methylsulfanylpyrimidin-2-yl)methyl]phenyl]prop-2-enamide?
N-[3-[(4-methylsulfanylpyrimidin-2-yl)methyl]phenyl]prop-2-enamide has a molecular weight of 285.37 g/mol, XLogP of 2.91, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(4-methylsulfanylpyrimidin-2-yl)methyl]phenyl]prop-2-enamide is sourced from PubChem (CID 148985533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).