1-[2-amino-4-(4-propan-2-ylphenyl)sulfanylphenyl]ethanone

C17H19NOS — CID 104529403

IUPAC1-[2-amino-4-(4-propan-2-ylphenyl)sulfanylphenyl]ethanone
SMILESCC(=O)c1ccc(Sc2ccc(C(C)C)cc2)cc1N
InChIInChI=1S/C17H19NOS/c1-11(2)13-4-6-14(7-5-13)20-15-8-9-16(12(3)19)17(18)10-15/h4-11H,18H2,1-3H3
InChIKeyCFWWYCWEKZIFIH-UHFFFAOYSA-N
MW285.41 g/mol
LogP4.75
Rot. Bonds4

About 1-[2-amino-4-(4-propan-2-ylphenyl)sulfanylphenyl]ethanone

1-[2-amino-4-(4-propan-2-ylphenyl)sulfanylphenyl]ethanone (PubChem CID 104529403) has the molecular formula C17H19NOS and a molecular weight of 285.41 g/mol. Its IUPAC name is 1-[2-amino-4-(4-propan-2-ylphenyl)sulfanylphenyl]ethanone.

Molecular Properties

Compound Name1-[2-amino-4-(4-propan-2-ylphenyl)sulfanylphenyl]ethanone
PubChem CID104529403
Molecular FormulaC17H19NOS
Molecular Weight285.41 g/mol
Exact Mass285.12
IUPAC Name1-[2-amino-4-(4-propan-2-ylphenyl)sulfanylphenyl]ethanone
SMILESCC(=O)c1ccc(Sc2ccc(C(C)C)cc2)cc1N
InChIInChI=1S/C17H19NOS/c1-11(2)13-4-6-14(7-5-13)20-15-8-9-16(12(3)19)17(18)10-15/h4-11H,18H2,1-3H3
InChIKeyCFWWYCWEKZIFIH-UHFFFAOYSA-N
XLogP4.75
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.41
LogP ≤ 54.75
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

1-[2-amino-4-(4-fluorophenyl)sulfanylphenyl]ethanone
CID 113423330
1-[2-amino-4-(3-chlorophenyl)sulfanylphenyl]ethanone
CID 113423339
1-(2-amino-4-propan-2-ylsulfanylphenyl)ethanone
CID 104529443
1-[2-amino-4-(2-methylphenyl)sulfanylphenyl]ethanone
CID 104529441
2-bromo-4-(4-propan-2-ylphenyl)sulfanylbenzoic acid
CID 107282634
1-(2-amino-4-thiophen-2-ylsulfanylphenyl)ethanone
CID 104529425
1-[2-amino-4-(3-hydroxypropylsulfanyl)phenyl]ethanone
CID 104529484
2-amino-4-(4-tert-butylphenyl)sulfanylbenzoic acid
CID 104501123
1-[5-(4-propan-2-ylphenyl)sulfanyl-2-pyridinyl]ethanone
CID 83119488
1-[2-amino-4-(2-methyl-5-propan-2-ylphenoxy)phenyl]ethanone
CID 104529321
2-amino-4-(4-iodophenyl)sulfanylbenzoic acid
CID 91877851
2-acetyl-4-(3-acetyl-4-carboxyphenyl)sulfanylbenzoic acid
CID 139637817

Frequently Asked Questions

What is the IUPAC name of 1-[2-amino-4-(4-propan-2-ylphenyl)sulfanylphenyl]ethanone?
The IUPAC name of 1-[2-amino-4-(4-propan-2-ylphenyl)sulfanylphenyl]ethanone (CID 104529403) is 1-[2-amino-4-(4-propan-2-ylphenyl)sulfanylphenyl]ethanone.
What is the SMILES notation for 1-[2-amino-4-(4-propan-2-ylphenyl)sulfanylphenyl]ethanone?
The canonical SMILES for 1-[2-amino-4-(4-propan-2-ylphenyl)sulfanylphenyl]ethanone is CC(=O)c1ccc(Sc2ccc(C(C)C)cc2)cc1N.
What is the InChIKey of 1-[2-amino-4-(4-propan-2-ylphenyl)sulfanylphenyl]ethanone?
The InChIKey is CFWWYCWEKZIFIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NOS/c1-11(2)13-4-6-14(7-5-13)20-15-8-9-16(12(3)19)17(18)10-15/h4-11H,18H2,1-3H3.
What are the key properties of 1-[2-amino-4-(4-propan-2-ylphenyl)sulfanylphenyl]ethanone?
1-[2-amino-4-(4-propan-2-ylphenyl)sulfanylphenyl]ethanone has a molecular weight of 285.41 g/mol, XLogP of 4.75, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-amino-4-(4-propan-2-ylphenyl)sulfanylphenyl]ethanone is sourced from PubChem (CID 104529403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).