2-[(benzylamino)-(3-methylsulfanylphenyl)methyl]-3-methylinden-1-one

C25H23NOS — CID 144553223

IUPAC2-[(benzylamino)-(3-methylsulfanylphenyl)methyl]-3-methylinden-1-one
SMILESCSc1cccc(C(NCc2ccccc2)C2=C(C)c3ccccc3C2=O)c1
InChIInChI=1S/C25H23NOS/c1-17-21-13-6-7-14-22(21)25(27)23(17)24(19-11-8-12-20(15-19)28-2)26-16-18-9-4-3-5-10-18/h3-15,24,26H,16H2,1-2H3
InChIKeyGNUIBGFZZCOKPC-UHFFFAOYSA-N
MW385.53 g/mol
LogP5.91
Rot. Bonds6

About 2-[(benzylamino)-(3-methylsulfanylphenyl)methyl]-3-methylinden-1-one

2-[(benzylamino)-(3-methylsulfanylphenyl)methyl]-3-methylinden-1-one (PubChem CID 144553223) has the molecular formula C25H23NOS and a molecular weight of 385.53 g/mol. Its IUPAC name is 2-[(benzylamino)-(3-methylsulfanylphenyl)methyl]-3-methylinden-1-one.

Molecular Properties

Compound Name2-[(benzylamino)-(3-methylsulfanylphenyl)methyl]-3-methylinden-1-one
PubChem CID144553223
Molecular FormulaC25H23NOS
Molecular Weight385.53 g/mol
Exact Mass385.15
IUPAC Name2-[(benzylamino)-(3-methylsulfanylphenyl)methyl]-3-methylinden-1-one
SMILESCSc1cccc(C(NCc2ccccc2)C2=C(C)c3ccccc3C2=O)c1
InChIInChI=1S/C25H23NOS/c1-17-21-13-6-7-14-22(21)25(27)23(17)24(19-11-8-12-20(15-19)28-2)26-16-18-9-4-3-5-10-18/h3-15,24,26H,16H2,1-2H3
InChIKeyGNUIBGFZZCOKPC-UHFFFAOYSA-N
XLogP5.91
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.53
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(3-methylsulfanylphenyl)methyl]-1-phenyl-1-phosphanylmethanamine
CID 176995036
(3-methylsulfanylphenyl)methylcarbamic acid
CID 69246192
1-(3-methylphenyl)-1-phenyl-N-(pyridin-4-ylmethyl)methanamine
CID 144917221
1-benzyl-3-methylsulfanylbenzene
CID 54461240
1-benzyl-3-(3-methylsulfanylphenyl)urea
CID 2822822
N-benzyl-1-(4-methylsulfanylphenyl)ethane-1,2-diamine
CID 60709682
N-ethyl-1-(3-methylphenyl)-2-phenylsulfanylethanamine
CID 64619202
(3R)-3-[(4-methylsulfanylphenyl)methylamino]-3-phenylpropan-1-ol
CID 111449945
(1S,2S)-2-(benzylamino)-1-(4-methylsulfanylphenyl)propane-1,3-diol
CID 11301148
(1S)-N-benzyl-1-phenylethanamine;sulfane
CID 157387061
2-(benzylamino)-1-(4-methylsulfanylphenyl)propan-1-one;hydrochloride
CID 165361609
benzyl 3-(3-methylsulfanylphenyl)-2-oxopropanoate
CID 134392562

Frequently Asked Questions

What is the IUPAC name of 2-[(benzylamino)-(3-methylsulfanylphenyl)methyl]-3-methylinden-1-one?
The IUPAC name of 2-[(benzylamino)-(3-methylsulfanylphenyl)methyl]-3-methylinden-1-one (CID 144553223) is 2-[(benzylamino)-(3-methylsulfanylphenyl)methyl]-3-methylinden-1-one.
What is the SMILES notation for 2-[(benzylamino)-(3-methylsulfanylphenyl)methyl]-3-methylinden-1-one?
The canonical SMILES for 2-[(benzylamino)-(3-methylsulfanylphenyl)methyl]-3-methylinden-1-one is CSc1cccc(C(NCc2ccccc2)C2=C(C)c3ccccc3C2=O)c1.
What is the InChIKey of 2-[(benzylamino)-(3-methylsulfanylphenyl)methyl]-3-methylinden-1-one?
The InChIKey is GNUIBGFZZCOKPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23NOS/c1-17-21-13-6-7-14-22(21)25(27)23(17)24(19-11-8-12-20(15-19)28-2)26-16-18-9-4-3-5-10-18/h3-15,24,26H,16H2,1-2H3.
What are the key properties of 2-[(benzylamino)-(3-methylsulfanylphenyl)methyl]-3-methylinden-1-one?
2-[(benzylamino)-(3-methylsulfanylphenyl)methyl]-3-methylinden-1-one has a molecular weight of 385.53 g/mol, XLogP of 5.91, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(benzylamino)-(3-methylsulfanylphenyl)methyl]-3-methylinden-1-one is sourced from PubChem (CID 144553223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).