1-[4-[(3-propylimidazol-4-yl)methylsulfanyl]phenyl]ethanone

C15H18N2OS — CID 66154590

IUPAC1-[4-[(3-propylimidazol-4-yl)methylsulfanyl]phenyl]ethanone
SMILESCCCn1cncc1CSc1ccc(C(C)=O)cc1
InChIInChI=1S/C15H18N2OS/c1-3-8-17-11-16-9-14(17)10-19-15-6-4-13(5-7-15)12(2)18/h4-7,9,11H,3,8,10H2,1-2H3
InChIKeySOMZOPDWBUEHRY-UHFFFAOYSA-N
MW274.39 g/mol
LogP3.79
Rot. Bonds6

About 1-[4-[(3-propylimidazol-4-yl)methylsulfanyl]phenyl]ethanone

1-[4-[(3-propylimidazol-4-yl)methylsulfanyl]phenyl]ethanone (PubChem CID 66154590) has the molecular formula C15H18N2OS and a molecular weight of 274.39 g/mol. Its IUPAC name is 1-[4-[(3-propylimidazol-4-yl)methylsulfanyl]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[(3-propylimidazol-4-yl)methylsulfanyl]phenyl]ethanone
PubChem CID66154590
Molecular FormulaC15H18N2OS
Molecular Weight274.39 g/mol
Exact Mass274.11
IUPAC Name1-[4-[(3-propylimidazol-4-yl)methylsulfanyl]phenyl]ethanone
SMILESCCCn1cncc1CSc1ccc(C(C)=O)cc1
InChIInChI=1S/C15H18N2OS/c1-3-8-17-11-16-9-14(17)10-19-15-6-4-13(5-7-15)12(2)18/h4-7,9,11H,3,8,10H2,1-2H3
InChIKeySOMZOPDWBUEHRY-UHFFFAOYSA-N
XLogP3.79
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.39
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-[(3-cyclopropylimidazol-4-yl)methylsulfanyl]phenyl]ethanone
CID 66148431
(E)-3-[3-(4-methoxyphenyl)phenyl]-N-[4-[(3-propylimidazol-4-yl)methylsulfanyl]phenyl]prop-2-enamide
CID 166924592
methyl 2-methyl-3-[(3-propylimidazol-4-yl)methylsulfanyl]propanoate
CID 66152824
4-chloro-3-[(3-propylimidazol-4-yl)methylsulfanyl]aniline
CID 79133368
methyl 4-[(3-propylimidazol-4-yl)methylamino]benzoate
CID 66132729
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(3-propylimidazol-4-yl)methylsulfanyl]propanoic acid
CID 103696814
(2S)-2-amino-3-(3-propylimidazol-4-yl)propanoic acid
CID 54225588
1-[4-[(1-butan-2-ylpyrazol-3-yl)methylsulfanyl]phenyl]ethanone
CID 64776983
3-methoxy-4-[(3-propylimidazol-4-yl)methylsulfanyl]aniline
CID 79830262
N-[(3-propylimidazol-4-yl)methyl]-4-(trifluoromethylsulfanyl)aniline
CID 66129543
1-[(3-propylimidazol-4-yl)methyl]pyrrole-2-carboxylic acid
CID 79112619
1-methyl-5-[(4-propan-2-ylphenyl)sulfanylmethyl]imidazole
CID 167992330

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3-propylimidazol-4-yl)methylsulfanyl]phenyl]ethanone?
The IUPAC name of 1-[4-[(3-propylimidazol-4-yl)methylsulfanyl]phenyl]ethanone (CID 66154590) is 1-[4-[(3-propylimidazol-4-yl)methylsulfanyl]phenyl]ethanone.
What is the SMILES notation for 1-[4-[(3-propylimidazol-4-yl)methylsulfanyl]phenyl]ethanone?
The canonical SMILES for 1-[4-[(3-propylimidazol-4-yl)methylsulfanyl]phenyl]ethanone is CCCn1cncc1CSc1ccc(C(C)=O)cc1.
What is the InChIKey of 1-[4-[(3-propylimidazol-4-yl)methylsulfanyl]phenyl]ethanone?
The InChIKey is SOMZOPDWBUEHRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2OS/c1-3-8-17-11-16-9-14(17)10-19-15-6-4-13(5-7-15)12(2)18/h4-7,9,11H,3,8,10H2,1-2H3.
What are the key properties of 1-[4-[(3-propylimidazol-4-yl)methylsulfanyl]phenyl]ethanone?
1-[4-[(3-propylimidazol-4-yl)methylsulfanyl]phenyl]ethanone has a molecular weight of 274.39 g/mol, XLogP of 3.79, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3-propylimidazol-4-yl)methylsulfanyl]phenyl]ethanone is sourced from PubChem (CID 66154590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).