N-[1-[4-methyl-3-[2-(1,3-thiazol-4-yl)prop-2-enyl]phenyl]ethenyl]butan-1-amine

C19H24N2S — CID 144514179

IUPACN-[1-[4-methyl-3-[2-(1,3-thiazol-4-yl)prop-2-enyl]phenyl]ethenyl]butan-1-amine
SMILESC=C(NCCCC)c1ccc(C)c(CC(=C)c2cscn2)c1
InChIInChI=1S/C19H24N2S/c1-5-6-9-20-16(4)17-8-7-14(2)18(11-17)10-15(3)19-12-22-13-21-19/h7-8,11-13,20H,3-6,9-10H2,1-2H3
InChIKeyPMLMLSHDELINGM-UHFFFAOYSA-N
MW312.48 g/mol
LogP5.07
Rot. Bonds8

About N-[1-[4-methyl-3-[2-(1,3-thiazol-4-yl)prop-2-enyl]phenyl]ethenyl]butan-1-amine

N-[1-[4-methyl-3-[2-(1,3-thiazol-4-yl)prop-2-enyl]phenyl]ethenyl]butan-1-amine (PubChem CID 144514179) has the molecular formula C19H24N2S and a molecular weight of 312.48 g/mol. Its IUPAC name is N-[1-[4-methyl-3-[2-(1,3-thiazol-4-yl)prop-2-enyl]phenyl]ethenyl]butan-1-amine.

Molecular Properties

Compound NameN-[1-[4-methyl-3-[2-(1,3-thiazol-4-yl)prop-2-enyl]phenyl]ethenyl]butan-1-amine
PubChem CID144514179
Molecular FormulaC19H24N2S
Molecular Weight312.48 g/mol
Exact Mass312.17
IUPAC NameN-[1-[4-methyl-3-[2-(1,3-thiazol-4-yl)prop-2-enyl]phenyl]ethenyl]butan-1-amine
SMILESC=C(NCCCC)c1ccc(C)c(CC(=C)c2cscn2)c1
InChIInChI=1S/C19H24N2S/c1-5-6-9-20-16(4)17-8-7-14(2)18(11-17)10-15(3)19-12-22-13-21-19/h7-8,11-13,20H,3-6,9-10H2,1-2H3
InChIKeyPMLMLSHDELINGM-UHFFFAOYSA-N
XLogP5.07
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.48
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[1-[4-methyl-3-[2-(1,3-thiazol-4-yl)prop-2-enyl]phenyl]ethenyl]butan-1-amine?
The IUPAC name of N-[1-[4-methyl-3-[2-(1,3-thiazol-4-yl)prop-2-enyl]phenyl]ethenyl]butan-1-amine (CID 144514179) is N-[1-[4-methyl-3-[2-(1,3-thiazol-4-yl)prop-2-enyl]phenyl]ethenyl]butan-1-amine.
What is the SMILES notation for N-[1-[4-methyl-3-[2-(1,3-thiazol-4-yl)prop-2-enyl]phenyl]ethenyl]butan-1-amine?
The canonical SMILES for N-[1-[4-methyl-3-[2-(1,3-thiazol-4-yl)prop-2-enyl]phenyl]ethenyl]butan-1-amine is C=C(NCCCC)c1ccc(C)c(CC(=C)c2cscn2)c1.
What is the InChIKey of N-[1-[4-methyl-3-[2-(1,3-thiazol-4-yl)prop-2-enyl]phenyl]ethenyl]butan-1-amine?
The InChIKey is PMLMLSHDELINGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2S/c1-5-6-9-20-16(4)17-8-7-14(2)18(11-17)10-15(3)19-12-22-13-21-19/h7-8,11-13,20H,3-6,9-10H2,1-2H3.
What are the key properties of N-[1-[4-methyl-3-[2-(1,3-thiazol-4-yl)prop-2-enyl]phenyl]ethenyl]butan-1-amine?
N-[1-[4-methyl-3-[2-(1,3-thiazol-4-yl)prop-2-enyl]phenyl]ethenyl]butan-1-amine has a molecular weight of 312.48 g/mol, XLogP of 5.07, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-methyl-3-[2-(1,3-thiazol-4-yl)prop-2-enyl]phenyl]ethenyl]butan-1-amine is sourced from PubChem (CID 144514179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).