4-(4-amino-3-methylphenyl)sulfanylazepan-2-one

C13H18N2OS — CID 79148355

IUPAC4-(4-amino-3-methylphenyl)sulfanylazepan-2-one
SMILESCc1cc(SC2CCCNC(=O)C2)ccc1N
InChIInChI=1S/C13H18N2OS/c1-9-7-11(4-5-12(9)14)17-10-3-2-6-15-13(16)8-10/h4-5,7,10H,2-3,6,8,14H2,1H3,(H,15,16)
InChIKeyZXRROGRMTUNNIT-UHFFFAOYSA-N
MW250.37 g/mol
LogP2.34
Rot. Bonds2

About 4-(4-amino-3-methylphenyl)sulfanylazepan-2-one

4-(4-amino-3-methylphenyl)sulfanylazepan-2-one (PubChem CID 79148355) has the molecular formula C13H18N2OS and a molecular weight of 250.37 g/mol. Its IUPAC name is 4-(4-amino-3-methylphenyl)sulfanylazepan-2-one.

Molecular Properties

Compound Name4-(4-amino-3-methylphenyl)sulfanylazepan-2-one
PubChem CID79148355
Molecular FormulaC13H18N2OS
Molecular Weight250.37 g/mol
Exact Mass250.11
IUPAC Name4-(4-amino-3-methylphenyl)sulfanylazepan-2-one
SMILESCc1cc(SC2CCCNC(=O)C2)ccc1N
InChIInChI=1S/C13H18N2OS/c1-9-7-11(4-5-12(9)14)17-10-3-2-6-15-13(16)8-10/h4-5,7,10H,2-3,6,8,14H2,1H3,(H,15,16)
InChIKeyZXRROGRMTUNNIT-UHFFFAOYSA-N
XLogP2.34
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.37
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-amino-3-methylphenyl)sulfanylazepan-2-one?
The IUPAC name of 4-(4-amino-3-methylphenyl)sulfanylazepan-2-one (CID 79148355) is 4-(4-amino-3-methylphenyl)sulfanylazepan-2-one.
What is the SMILES notation for 4-(4-amino-3-methylphenyl)sulfanylazepan-2-one?
The canonical SMILES for 4-(4-amino-3-methylphenyl)sulfanylazepan-2-one is Cc1cc(SC2CCCNC(=O)C2)ccc1N.
What is the InChIKey of 4-(4-amino-3-methylphenyl)sulfanylazepan-2-one?
The InChIKey is ZXRROGRMTUNNIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2OS/c1-9-7-11(4-5-12(9)14)17-10-3-2-6-15-13(16)8-10/h4-5,7,10H,2-3,6,8,14H2,1H3,(H,15,16).
What are the key properties of 4-(4-amino-3-methylphenyl)sulfanylazepan-2-one?
4-(4-amino-3-methylphenyl)sulfanylazepan-2-one has a molecular weight of 250.37 g/mol, XLogP of 2.34, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-amino-3-methylphenyl)sulfanylazepan-2-one is sourced from PubChem (CID 79148355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).