N-(4-aminophenyl)-1,1-dioxothiane-2-carboxamide

C12H16N2O3S — CID 113421791

IUPACN-(4-aminophenyl)-1,1-dioxothiane-2-carboxamide
SMILESNc1ccc(NC(=O)C2CCCCS2(=O)=O)cc1
InChIInChI=1S/C12H16N2O3S/c13-9-4-6-10(7-5-9)14-12(15)11-3-1-2-8-18(11,16)17/h4-7,11H,1-3,8,13H2,(H,14,15)
InChIKeyDGUCSJNZXBFXIE-UHFFFAOYSA-N
MW268.34 g/mol
LogP1.17
Rot. Bonds2

About N-(4-aminophenyl)-1,1-dioxothiane-2-carboxamide

N-(4-aminophenyl)-1,1-dioxothiane-2-carboxamide (PubChem CID 113421791) has the molecular formula C12H16N2O3S and a molecular weight of 268.34 g/mol. Its IUPAC name is N-(4-aminophenyl)-1,1-dioxothiane-2-carboxamide.

Molecular Properties

Compound NameN-(4-aminophenyl)-1,1-dioxothiane-2-carboxamide
PubChem CID113421791
Molecular FormulaC12H16N2O3S
Molecular Weight268.34 g/mol
Exact Mass268.09
IUPAC NameN-(4-aminophenyl)-1,1-dioxothiane-2-carboxamide
SMILESNc1ccc(NC(=O)C2CCCCS2(=O)=O)cc1
InChIInChI=1S/C12H16N2O3S/c13-9-4-6-10(7-5-9)14-12(15)11-3-1-2-8-18(11,16)17/h4-7,11H,1-3,8,13H2,(H,14,15)
InChIKeyDGUCSJNZXBFXIE-UHFFFAOYSA-N
XLogP1.17
TPSA89.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.34
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

N-(4-bromophenyl)-1,1-dioxothiane-2-carboxamide
CID 113422098
N-(4-carbamothioylphenyl)-1,1-dioxothiane-2-carboxamide
CID 104519316
N-[4-[1-(methylamino)ethyl]phenyl]-1,1-dioxothiane-2-carboxamide
CID 104517869
N-(3-amino-4-methoxyphenyl)-1,1-dioxothiane-2-carboxamide
CID 104517382
N-(3-chloro-4-hydroxyphenyl)-1,1-dioxothiane-2-carboxamide
CID 104520082
N-[2-(4-aminophenyl)ethyl]-1,1-dioxothiane-2-carboxamide
CID 104517302
N-(3-hydroxy-4-methylphenyl)-1,1-dioxothiane-2-carboxamide
CID 104520078
N-(3-bromo-4-chlorophenyl)-1,1-dioxothiane-2-carboxamide
CID 113418940
1,1-dioxo-N-(1H-pyrazol-4-yl)thiane-2-carboxamide
CID 104520567
N-(5-amino-2,4-difluorophenyl)-1,1-dioxothiane-2-carboxamide
CID 104517283
N-(4-hydroxy-2-methylphenyl)-1,1-dioxothiane-2-carboxamide
CID 104520074
N-(4-aminophenyl)-N-ethyl-1,1-dioxothiane-2-carboxamide
CID 104517341

Frequently Asked Questions

What is the IUPAC name of N-(4-aminophenyl)-1,1-dioxothiane-2-carboxamide?
The IUPAC name of N-(4-aminophenyl)-1,1-dioxothiane-2-carboxamide (CID 113421791) is N-(4-aminophenyl)-1,1-dioxothiane-2-carboxamide.
What is the SMILES notation for N-(4-aminophenyl)-1,1-dioxothiane-2-carboxamide?
The canonical SMILES for N-(4-aminophenyl)-1,1-dioxothiane-2-carboxamide is Nc1ccc(NC(=O)C2CCCCS2(=O)=O)cc1.
What is the InChIKey of N-(4-aminophenyl)-1,1-dioxothiane-2-carboxamide?
The InChIKey is DGUCSJNZXBFXIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3S/c13-9-4-6-10(7-5-9)14-12(15)11-3-1-2-8-18(11,16)17/h4-7,11H,1-3,8,13H2,(H,14,15).
What are the key properties of N-(4-aminophenyl)-1,1-dioxothiane-2-carboxamide?
N-(4-aminophenyl)-1,1-dioxothiane-2-carboxamide has a molecular weight of 268.34 g/mol, XLogP of 1.17, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-aminophenyl)-1,1-dioxothiane-2-carboxamide is sourced from PubChem (CID 113421791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).