N-[4-(diethylamino)phenyl]-2-(1-methylimidazol-2-yl)sulfanylacetamide;sulfuric acid

C16H24N4O5S2 — CID 18774664

IUPACN-[4-(diethylamino)phenyl]-2-(1-methylimidazol-2-yl)sulfanylacetamide;sulfuric acid
SMILESCCN(CC)c1ccc(NC(=O)CSc2nccn2C)cc1.O=S(=O)(O)O
InChIInChI=1S/C16H22N4OS.H2O4S/c1-4-20(5-2)14-8-6-13(7-9-14)18-15(21)12-22-16-17-10-11-19(16)3;1-5(2,3)4/h6-11H,4-5,12H2,1-3H3,(H,18,21);(H2,1,2,3,4)
InChIKeyWFPXCHQBHYNKQE-UHFFFAOYSA-N
MW416.53 g/mol
LogP2.34
Rot. Bonds7

About N-[4-(diethylamino)phenyl]-2-(1-methylimidazol-2-yl)sulfanylacetamide;sulfuric acid

N-[4-(diethylamino)phenyl]-2-(1-methylimidazol-2-yl)sulfanylacetamide;sulfuric acid (PubChem CID 18774664) has the molecular formula C16H24N4O5S2 and a molecular weight of 416.53 g/mol. Its IUPAC name is N-[4-(diethylamino)phenyl]-2-(1-methylimidazol-2-yl)sulfanylacetamide;sulfuric acid.

Molecular Properties

Compound NameN-[4-(diethylamino)phenyl]-2-(1-methylimidazol-2-yl)sulfanylacetamide;sulfuric acid
PubChem CID18774664
Molecular FormulaC16H24N4O5S2
Molecular Weight416.53 g/mol
Exact Mass416.12
IUPAC NameN-[4-(diethylamino)phenyl]-2-(1-methylimidazol-2-yl)sulfanylacetamide;sulfuric acid
SMILESCCN(CC)c1ccc(NC(=O)CSc2nccn2C)cc1.O=S(=O)(O)O
InChIInChI=1S/C16H22N4OS.H2O4S/c1-4-20(5-2)14-8-6-13(7-9-14)18-15(21)12-22-16-17-10-11-19(16)3;1-5(2,3)4/h6-11H,4-5,12H2,1-3H3,(H,18,21);(H2,1,2,3,4)
InChIKeyWFPXCHQBHYNKQE-UHFFFAOYSA-N
XLogP2.34
TPSA124.76 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.53
LogP ≤ 52.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

N-[4-[ethyl(propan-2-yl)amino]phenyl]-2-(1-methylimidazol-2-yl)sulfanylacetamide
CID 3370830
2-(1-methylimidazol-2-yl)sulfanyl-N-[4-(N-propan-2-ylanilino)phenyl]acetamide
CID 23987303
N-[4-[(2R)-butan-2-yl]phenyl]-2-(1-methylimidazol-2-yl)sulfanylacetamide
CID 670611
4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzamide
CID 18073833
2-(1-methylimidazol-2-yl)sulfanyl-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]acetamide
CID 2945851
N-[4-(diethylamino)phenyl]-2-(1-methyltetrazol-5-yl)sulfanylacetamide
CID 3615149
N-[4-(diethylamino)phenyl]-2-pyridin-2-ylsulfanylacetamide
CID 16530316
2-(1-methylimidazol-2-yl)sulfanylacetohydrazide
CID 63580041
2-(1-methylimidazol-2-yl)sulfanyl-N-(3-methylphenyl)acetamide
CID 712610
N-(3-hydroxyphenyl)-2-(1-methylimidazol-2-yl)sulfanylacetamide
CID 581967
2-(1-methylimidazol-2-yl)sulfanyl-N-[4-(4-methylpiperidin-1-yl)phenyl]acetamide
CID 17447356
N-(2-hydroxyphenyl)-4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzamide
CID 18138392

Frequently Asked Questions

What is the IUPAC name of N-[4-(diethylamino)phenyl]-2-(1-methylimidazol-2-yl)sulfanylacetamide;sulfuric acid?
The IUPAC name of N-[4-(diethylamino)phenyl]-2-(1-methylimidazol-2-yl)sulfanylacetamide;sulfuric acid (CID 18774664) is N-[4-(diethylamino)phenyl]-2-(1-methylimidazol-2-yl)sulfanylacetamide;sulfuric acid.
What is the SMILES notation for N-[4-(diethylamino)phenyl]-2-(1-methylimidazol-2-yl)sulfanylacetamide;sulfuric acid?
The canonical SMILES for N-[4-(diethylamino)phenyl]-2-(1-methylimidazol-2-yl)sulfanylacetamide;sulfuric acid is CCN(CC)c1ccc(NC(=O)CSc2nccn2C)cc1.O=S(=O)(O)O.
What is the InChIKey of N-[4-(diethylamino)phenyl]-2-(1-methylimidazol-2-yl)sulfanylacetamide;sulfuric acid?
The InChIKey is WFPXCHQBHYNKQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4OS.H2O4S/c1-4-20(5-2)14-8-6-13(7-9-14)18-15(21)12-22-16-17-10-11-19(16)3;1-5(2,3)4/h6-11H,4-5,12H2,1-3H3,(H,18,21);(H2,1,2,3,4).
What are the key properties of N-[4-(diethylamino)phenyl]-2-(1-methylimidazol-2-yl)sulfanylacetamide;sulfuric acid?
N-[4-(diethylamino)phenyl]-2-(1-methylimidazol-2-yl)sulfanylacetamide;sulfuric acid has a molecular weight of 416.53 g/mol, XLogP of 2.34, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(diethylamino)phenyl]-2-(1-methylimidazol-2-yl)sulfanylacetamide;sulfuric acid is sourced from PubChem (CID 18774664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).