4-(4-aminophenyl)sulfonylaniline;2-ethylpyridine-4-carbothioamide

C20H22N4O2S2 — CID 3000619

IUPAC4-(4-aminophenyl)sulfonylaniline;2-ethylpyridine-4-carbothioamide
SMILESCCc1cc(C(N)=S)ccn1.Nc1ccc(S(=O)(=O)c2ccc(N)cc2)cc1
InChIInChI=1S/C12H12N2O2S.C8H10N2S/c13-9-1-5-11(6-2-9)17(15,16)12-7-3-10(14)4-8-12;1-2-7-5-6(8(9)11)3-4-10-7/h1-8H,13-14H2;3-5H,2H2,1H3,(H2,9,11)
InChIKeyGZTSDOLYHPDVEC-UHFFFAOYSA-N
MW414.56 g/mol
LogP2.96
Rot. Bonds4

About 4-(4-aminophenyl)sulfonylaniline;2-ethylpyridine-4-carbothioamide

4-(4-aminophenyl)sulfonylaniline;2-ethylpyridine-4-carbothioamide (PubChem CID 3000619) has the molecular formula C20H22N4O2S2 and a molecular weight of 414.56 g/mol. Its IUPAC name is 4-(4-aminophenyl)sulfonylaniline;2-ethylpyridine-4-carbothioamide.

Molecular Properties

Compound Name4-(4-aminophenyl)sulfonylaniline;2-ethylpyridine-4-carbothioamide
PubChem CID3000619
Molecular FormulaC20H22N4O2S2
Molecular Weight414.56 g/mol
Exact Mass414.12
IUPAC Name4-(4-aminophenyl)sulfonylaniline;2-ethylpyridine-4-carbothioamide
SMILESCCc1cc(C(N)=S)ccn1.Nc1ccc(S(=O)(=O)c2ccc(N)cc2)cc1
InChIInChI=1S/C12H12N2O2S.C8H10N2S/c13-9-1-5-11(6-2-9)17(15,16)12-7-3-10(14)4-8-12;1-2-7-5-6(8(9)11)3-4-10-7/h1-8H,13-14H2;3-5H,2H2,1H3,(H2,9,11)
InChIKeyGZTSDOLYHPDVEC-UHFFFAOYSA-N
XLogP2.96
TPSA125.09 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.56
LogP ≤ 52.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-aminophenyl)sulfonylaniline;2-ethylpyridine-4-carbothioamide?
The IUPAC name of 4-(4-aminophenyl)sulfonylaniline;2-ethylpyridine-4-carbothioamide (CID 3000619) is 4-(4-aminophenyl)sulfonylaniline;2-ethylpyridine-4-carbothioamide.
What is the SMILES notation for 4-(4-aminophenyl)sulfonylaniline;2-ethylpyridine-4-carbothioamide?
The canonical SMILES for 4-(4-aminophenyl)sulfonylaniline;2-ethylpyridine-4-carbothioamide is CCc1cc(C(N)=S)ccn1.Nc1ccc(S(=O)(=O)c2ccc(N)cc2)cc1.
What is the InChIKey of 4-(4-aminophenyl)sulfonylaniline;2-ethylpyridine-4-carbothioamide?
The InChIKey is GZTSDOLYHPDVEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O2S.C8H10N2S/c13-9-1-5-11(6-2-9)17(15,16)12-7-3-10(14)4-8-12;1-2-7-5-6(8(9)11)3-4-10-7/h1-8H,13-14H2;3-5H,2H2,1H3,(H2,9,11).
What are the key properties of 4-(4-aminophenyl)sulfonylaniline;2-ethylpyridine-4-carbothioamide?
4-(4-aminophenyl)sulfonylaniline;2-ethylpyridine-4-carbothioamide has a molecular weight of 414.56 g/mol, XLogP of 2.96, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-aminophenyl)sulfonylaniline;2-ethylpyridine-4-carbothioamide is sourced from PubChem (CID 3000619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).