1-[2-amino-4-[(1,1-dioxothian-3-yl)amino]phenyl]ethanone

C13H18N2O3S — CID 104528875

IUPAC1-[2-amino-4-[(1,1-dioxothian-3-yl)amino]phenyl]ethanone
SMILESCC(=O)c1ccc(NC2CCCS(=O)(=O)C2)cc1N
InChIInChI=1S/C13H18N2O3S/c1-9(16)12-5-4-10(7-13(12)14)15-11-3-2-6-19(17,18)8-11/h4-5,7,11,15H,2-3,6,8,14H2,1H3
InChIKeyANXIFYVHACOEKT-UHFFFAOYSA-N
MW282.37 g/mol
LogP1.46
Rot. Bonds3

About 1-[2-amino-4-[(1,1-dioxothian-3-yl)amino]phenyl]ethanone

1-[2-amino-4-[(1,1-dioxothian-3-yl)amino]phenyl]ethanone (PubChem CID 104528875) has the molecular formula C13H18N2O3S and a molecular weight of 282.37 g/mol. Its IUPAC name is 1-[2-amino-4-[(1,1-dioxothian-3-yl)amino]phenyl]ethanone.

Molecular Properties

Compound Name1-[2-amino-4-[(1,1-dioxothian-3-yl)amino]phenyl]ethanone
PubChem CID104528875
Molecular FormulaC13H18N2O3S
Molecular Weight282.37 g/mol
Exact Mass282.10
IUPAC Name1-[2-amino-4-[(1,1-dioxothian-3-yl)amino]phenyl]ethanone
SMILESCC(=O)c1ccc(NC2CCCS(=O)(=O)C2)cc1N
InChIInChI=1S/C13H18N2O3S/c1-9(16)12-5-4-10(7-13(12)14)15-11-3-2-6-19(17,18)8-11/h4-5,7,11,15H,2-3,6,8,14H2,1H3
InChIKeyANXIFYVHACOEKT-UHFFFAOYSA-N
XLogP1.46
TPSA89.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.37
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-amino-5-[(1,1-dioxothian-3-yl)amino]benzamide
CID 63924747
4-[(1,1-dioxothian-3-yl)amino]-2-methylbenzoic acid
CID 81282203
1-[2-amino-4-(oxan-4-ylamino)phenyl]ethanone
CID 113423204
5-[(1,1-dioxothian-3-yl)amino]-2-fluorobenzoic acid
CID 63922414
4-[(1,1-dioxothian-3-yl)amino]-2-fluorophenol
CID 64794825
4-[(1,1-dioxothian-3-yl)amino]pyridine-2-carboxamide
CID 63923173
1-[5-[(1,1-dioxothian-3-yl)amino]-2,3-dihydroindol-1-yl]ethanone
CID 63911652
N-[4-methyl-3-(trifluoromethyl)phenyl]-1,1-dioxothian-3-amine
CID 63924016
1-[2-amino-4-(1-cyclopentylethylamino)phenyl]ethanone
CID 104528885
N-(1,1-dioxothian-3-yl)quinoxalin-6-amine
CID 63923027
N-(4-fluorophenyl)-1,1-dioxothian-3-amine
CID 63910257
2-amino-4-[(1-methylpiperidin-3-yl)amino]benzoic acid
CID 104500309

Frequently Asked Questions

What is the IUPAC name of 1-[2-amino-4-[(1,1-dioxothian-3-yl)amino]phenyl]ethanone?
The IUPAC name of 1-[2-amino-4-[(1,1-dioxothian-3-yl)amino]phenyl]ethanone (CID 104528875) is 1-[2-amino-4-[(1,1-dioxothian-3-yl)amino]phenyl]ethanone.
What is the SMILES notation for 1-[2-amino-4-[(1,1-dioxothian-3-yl)amino]phenyl]ethanone?
The canonical SMILES for 1-[2-amino-4-[(1,1-dioxothian-3-yl)amino]phenyl]ethanone is CC(=O)c1ccc(NC2CCCS(=O)(=O)C2)cc1N.
What is the InChIKey of 1-[2-amino-4-[(1,1-dioxothian-3-yl)amino]phenyl]ethanone?
The InChIKey is ANXIFYVHACOEKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3S/c1-9(16)12-5-4-10(7-13(12)14)15-11-3-2-6-19(17,18)8-11/h4-5,7,11,15H,2-3,6,8,14H2,1H3.
What are the key properties of 1-[2-amino-4-[(1,1-dioxothian-3-yl)amino]phenyl]ethanone?
1-[2-amino-4-[(1,1-dioxothian-3-yl)amino]phenyl]ethanone has a molecular weight of 282.37 g/mol, XLogP of 1.46, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-amino-4-[(1,1-dioxothian-3-yl)amino]phenyl]ethanone is sourced from PubChem (CID 104528875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).