1-[(2-amino-5-methylphenyl)-(2-methylphenyl)methyl]sulfanylpropan-2-one

C18H21NOS — CID 142273330

IUPAC1-[(2-amino-5-methylphenyl)-(2-methylphenyl)methyl]sulfanylpropan-2-one
SMILESCC(=O)CSC(c1ccccc1C)c1cc(C)ccc1N
InChIInChI=1S/C18H21NOS/c1-12-8-9-17(19)16(10-12)18(21-11-14(3)20)15-7-5-4-6-13(15)2/h4-10,18H,11,19H2,1-3H3
InChIKeyAIWBODPWVHOTNZ-UHFFFAOYSA-N
MW299.44 g/mol
LogP4.30
Rot. Bonds5

About 1-[(2-amino-5-methylphenyl)-(2-methylphenyl)methyl]sulfanylpropan-2-one

1-[(2-amino-5-methylphenyl)-(2-methylphenyl)methyl]sulfanylpropan-2-one (PubChem CID 142273330) has the molecular formula C18H21NOS and a molecular weight of 299.44 g/mol. Its IUPAC name is 1-[(2-amino-5-methylphenyl)-(2-methylphenyl)methyl]sulfanylpropan-2-one.

Molecular Properties

Compound Name1-[(2-amino-5-methylphenyl)-(2-methylphenyl)methyl]sulfanylpropan-2-one
PubChem CID142273330
Molecular FormulaC18H21NOS
Molecular Weight299.44 g/mol
Exact Mass299.13
IUPAC Name1-[(2-amino-5-methylphenyl)-(2-methylphenyl)methyl]sulfanylpropan-2-one
SMILESCC(=O)CSC(c1ccccc1C)c1cc(C)ccc1N
InChIInChI=1S/C18H21NOS/c1-12-8-9-17(19)16(10-12)18(21-11-14(3)20)15-7-5-4-6-13(15)2/h4-10,18H,11,19H2,1-3H3
InChIKeyAIWBODPWVHOTNZ-UHFFFAOYSA-N
XLogP4.30
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.44
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2,5-dimethylphenyl)-3-phenylpropanoic acid
CID 82139245
(S)-(3-amino-2-methylphenyl)-(2,5-dimethylphenyl)methanol
CID 100803973
5-chloro-5-(2-methylphenyl)pentan-2-one
CID 82126784
2-(2-amino-5-methylphenyl)sulfanylacetamide
CID 79142056
2-[1-(2-fluorophenyl)propyl]-4-methylaniline
CID 142273313
4-(2-amino-5-methylphenyl)-3,4-dihydroxybutanamide
CID 171898906
2-(2-amino-5-methylphenyl)-3-ethylpentanoic acid
CID 106987520
1-(2-amino-5-bromophenyl)-1-(2-aminophenyl)propan-2-one
CID 174809504
1-amino-1-(2-methylphenyl)propan-2-one
CID 55295097
2,4-dimethyl-1-[1-(2-methylphenyl)ethyl]benzene
CID 54473191
4-amino-N-[1-(2,5-dimethylphenyl)ethyl]-3-methylbenzamide
CID 43713071
N-[1-(2-aminophenyl)ethyl]-2,5-dimethylbenzamide
CID 43297799

Frequently Asked Questions

What is the IUPAC name of 1-[(2-amino-5-methylphenyl)-(2-methylphenyl)methyl]sulfanylpropan-2-one?
The IUPAC name of 1-[(2-amino-5-methylphenyl)-(2-methylphenyl)methyl]sulfanylpropan-2-one (CID 142273330) is 1-[(2-amino-5-methylphenyl)-(2-methylphenyl)methyl]sulfanylpropan-2-one.
What is the SMILES notation for 1-[(2-amino-5-methylphenyl)-(2-methylphenyl)methyl]sulfanylpropan-2-one?
The canonical SMILES for 1-[(2-amino-5-methylphenyl)-(2-methylphenyl)methyl]sulfanylpropan-2-one is CC(=O)CSC(c1ccccc1C)c1cc(C)ccc1N.
What is the InChIKey of 1-[(2-amino-5-methylphenyl)-(2-methylphenyl)methyl]sulfanylpropan-2-one?
The InChIKey is AIWBODPWVHOTNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NOS/c1-12-8-9-17(19)16(10-12)18(21-11-14(3)20)15-7-5-4-6-13(15)2/h4-10,18H,11,19H2,1-3H3.
What are the key properties of 1-[(2-amino-5-methylphenyl)-(2-methylphenyl)methyl]sulfanylpropan-2-one?
1-[(2-amino-5-methylphenyl)-(2-methylphenyl)methyl]sulfanylpropan-2-one has a molecular weight of 299.44 g/mol, XLogP of 4.30, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-amino-5-methylphenyl)-(2-methylphenyl)methyl]sulfanylpropan-2-one is sourced from PubChem (CID 142273330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).