5-[2-(3-aminophenyl)ethynyl]-N-[dimethyl(oxo)-λ6-sulfanylidene]pyridine-3-carboxamide;5-bromo-N-[dimethyl(oxo)-λ6-sulfanylidene]pyridine-3-carboxamide;5-bromopyridine-3-carboxylic acid;N-[dimethyl(oxo)-λ6-sulfanylidene]-5-[2-[3-(methylcarbamoylamino)phenyl]ethynyl]pyridine-3-carboxamide;3-ethynylaniline;imino-dimethyl-oxo-λ6-sulfane;methylimino(oxo)methane

C60H63Br2N13O11S4 — CID 158748507

IUPAC5-[2-(3-aminophenyl)ethynyl]-N-[dimethyl(oxo)-λ6-sulfanylidene]pyridine-3-carboxamide;5-bromo-N-[dimethyl(oxo)-λ6-sulfanylidene]pyridine-3-carboxamide;5-bromopyridine-3-carboxylic acid;N-[dimethyl(oxo)-λ6-sulfanylidene]-5-[2-[3-(methylcarbamoylamino)phenyl]ethynyl]pyridine-3-carboxamide;3-ethynylaniline;imino-dimethyl-oxo-λ6-sulfane;methylimino(oxo)methane
SMILESC#Cc1cccc(N)c1.CN=C=O.CNC(=O)Nc1cccc(C#Cc2cncc(C(=O)N=S(C)(C)=O)c2)c1.CS(C)(=O)=NC(=O)c1cncc(Br)c1.CS(C)(=O)=NC(=O)c1cncc(C#Cc2cccc(N)c2)c1.O=C(O)c1cncc(Br)c1.[H]N=S(C)(C)=O
InChIInChI=1S/C18H18N4O3S.C16H15N3O2S.C8H9BrN2O2S.C8H7N.C6H4BrNO2.C2H7NOS.C2H3NO/c1-19-18(24)21-16-6-4-5-13(10-16)7-8-14-9-15(12-20-11-14)17(23)22-26(2,3)25;1-22(2,21)19-16(20)14-8-13(10-18-11-14)7-6-12-4-3-5-15(17)9-12;1-14(2,13)11-8(12)6-3-7(9)5-10-4-6;1-2-7-4-3-5-8(9)6-7;7-5-1-4(6(9)10)2-8-3-5;1-5(2,3)4;1-3-2-4/h4-6,9-12H,1-3H3,(H2,19,21,24);3-5,8-11H,17H2,1-2H3;3-5H,1-2H3;1,3-6H,9H2;1-3H,(H,9,10);3H,1-2H3;1H3
InChIKeyINEDXYNSMBMMJX-UHFFFAOYSA-N
MW1430.32 g/mol
LogP8.78
Rot. Bonds5

About 5-[2-(3-aminophenyl)ethynyl]-N-[dimethyl(oxo)-λ6-sulfanylidene]pyridine-3-carboxamide;5-bromo-N-[dimethyl(oxo)-λ6-sulfanylidene]pyridine-3-carboxamide;5-bromopyridine-3-carboxylic acid;N-[dimethyl(oxo)-λ6-sulfanylidene]-5-[2-[3-(methylcarbamoylamino)phenyl]ethynyl]pyridine-3-carboxamide;3-ethynylaniline;imino-dimethyl-oxo-λ6-sulfane;methylimino(oxo)methane

5-[2-(3-aminophenyl)ethynyl]-N-[dimethyl(oxo)-λ6-sulfanylidene]pyridine-3-carboxamide;5-bromo-N-[dimethyl(oxo)-λ6-sulfanylidene]pyridine-3-carboxamide;5-bromopyridine-3-carboxylic acid;N-[dimethyl(oxo)-λ6-sulfanylidene]-5-[2-[3-(methylcarbamoylamino)phenyl]ethynyl]pyridine-3-carboxamide;3-ethynylaniline;imino-dimethyl-oxo-λ6-sulfane;methylimino(oxo)methane (PubChem CID 158748507) has the molecular formula C60H63Br2N13O11S4 and a molecular weight of 1430.32 g/mol. Its IUPAC name is 5-[2-(3-aminophenyl)ethynyl]-N-[dimethyl(oxo)-λ6-sulfanylidene]pyridine-3-carboxamide;5-bromo-N-[dimethyl(oxo)-λ6-sulfanylidene]pyridine-3-carboxamide;5-bromopyridine-3-carboxylic acid;N-[dimethyl(oxo)-λ6-sulfanylidene]-5-[2-[3-(methylcarbamoylamino)phenyl]ethynyl]pyridine-3-carboxamide;3-ethynylaniline;imino-dimethyl-oxo-λ6-sulfane;methylimino(oxo)methane.

Molecular Properties

Compound Name5-[2-(3-aminophenyl)ethynyl]-N-[dimethyl(oxo)-λ6-sulfanylidene]pyridine-3-carboxamide;5-bromo-N-[dimethyl(oxo)-λ6-sulfanylidene]pyridine-3-carboxamide;5-bromopyridine-3-carboxylic acid;N-[dimethyl(oxo)-λ6-sulfanylidene]-5-[2-[3-(methylcarbamoylamino)phenyl]ethynyl]pyridine-3-carboxamide;3-ethynylaniline;imino-dimethyl-oxo-λ6-sulfane;methylimino(oxo)methane
PubChem CID158748507
Molecular FormulaC60H63Br2N13O11S4
Molecular Weight1430.32 g/mol
Exact Mass1427.20
IUPAC Name5-[2-(3-aminophenyl)ethynyl]-N-[dimethyl(oxo)-λ6-sulfanylidene]pyridine-3-carboxamide;5-bromo-N-[dimethyl(oxo)-λ6-sulfanylidene]pyridine-3-carboxamide;5-bromopyridine-3-carboxylic acid;N-[dimethyl(oxo)-λ6-sulfanylidene]-5-[2-[3-(methylcarbamoylamino)phenyl]ethynyl]pyridine-3-carboxamide;3-ethynylaniline;imino-dimethyl-oxo-λ6-sulfane;methylimino(oxo)methane
SMILESC#Cc1cccc(N)c1.CN=C=O.CNC(=O)Nc1cccc(C#Cc2cncc(C(=O)N=S(C)(C)=O)c2)c1.CS(C)(=O)=NC(=O)c1cncc(Br)c1.CS(C)(=O)=NC(=O)c1cncc(C#Cc2cccc(N)c2)c1.O=C(O)c1cncc(Br)c1.[H]N=S(C)(C)=O
InChIInChI=1S/C18H18N4O3S.C16H15N3O2S.C8H9BrN2O2S.C8H7N.C6H4BrNO2.C2H7NOS.C2H3NO/c1-19-18(24)21-16-6-4-5-13(10-16)7-8-14-9-15(12-20-11-14)17(23)22-26(2,3)25;1-22(2,21)19-16(20)14-8-13(10-18-11-14)7-6-12-4-3-5-15(17)9-12;1-14(2,13)11-8(12)6-3-7(9)5-10-4-6;1-2-7-4-3-5-8(9)6-7;7-5-1-4(6(9)10)2-8-3-5;1-5(2,3)4;1-3-2-4/h4-6,9-12H,1-3H3,(H2,19,21,24);3-5,8-11H,17H2,1-2H3;3-5H,1-2H3;1,3-6H,9H2;1-3H,(H,9,10);3H,1-2H3;1H3
InChIKeyINEDXYNSMBMMJX-UHFFFAOYSA-N
XLogP8.78
TPSA391.88 Ų
H-Bond Donors6
H-Bond Acceptors18
Rotatable Bonds5
Heavy Atoms90
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001430.32
LogP ≤ 58.78
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 5-[2-(3-aminophenyl)ethynyl]-N-[dimethyl(oxo)-λ6-sulfanylidene]pyridine-3-carboxamide;5-bromo-N-[dimethyl(oxo)-λ6-sulfanylidene]pyridine-3-carboxamide;5-bromopyridine-3-carboxylic acid;N-[dimethyl(oxo)-λ6-sulfanylidene]-5-[2-[3-(methylcarbamoylamino)phenyl]ethynyl]pyridine-3-carboxamide;3-ethynylaniline;imino-dimethyl-oxo-λ6-sulfane;methylimino(oxo)methane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[2-(3-aminophenyl)ethynyl]-N-[dimethyl(oxo)-λ6-sulfanylidene]pyridine-3-carboxamide;5-bromo-N-[dimethyl(oxo)-λ6-sulfanylidene]pyridine-3-carboxamide;5-bromopyridine-3-carboxylic acid;N-[dimethyl(oxo)-λ6-sulfanylidene]-5-[2-[3-(methylcarbamoylamino)phenyl]ethynyl]pyridine-3-carboxamide;3-ethynylaniline;imino-dimethyl-oxo-λ6-sulfane;methylimino(oxo)methane?
The IUPAC name of 5-[2-(3-aminophenyl)ethynyl]-N-[dimethyl(oxo)-λ6-sulfanylidene]pyridine-3-carboxamide;5-bromo-N-[dimethyl(oxo)-λ6-sulfanylidene]pyridine-3-carboxamide;5-bromopyridine-3-carboxylic acid;N-[dimethyl(oxo)-λ6-sulfanylidene]-5-[2-[3-(methylcarbamoylamino)phenyl]ethynyl]pyridine-3-carboxamide;3-ethynylaniline;imino-dimethyl-oxo-λ6-sulfane;methylimino(oxo)methane (CID 158748507) is 5-[2-(3-aminophenyl)ethynyl]-N-[dimethyl(oxo)-λ6-sulfanylidene]pyridine-3-carboxamide;5-bromo-N-[dimethyl(oxo)-λ6-sulfanylidene]pyridine-3-carboxamide;5-bromopyridine-3-carboxylic acid;N-[dimethyl(oxo)-λ6-sulfanylidene]-5-[2-[3-(methylcarbamoylamino)phenyl]ethynyl]pyridine-3-carboxamide;3-ethynylaniline;imino-dimethyl-oxo-λ6-sulfane;methylimino(oxo)methane.
What is the SMILES notation for 5-[2-(3-aminophenyl)ethynyl]-N-[dimethyl(oxo)-λ6-sulfanylidene]pyridine-3-carboxamide;5-bromo-N-[dimethyl(oxo)-λ6-sulfanylidene]pyridine-3-carboxamide;5-bromopyridine-3-carboxylic acid;N-[dimethyl(oxo)-λ6-sulfanylidene]-5-[2-[3-(methylcarbamoylamino)phenyl]ethynyl]pyridine-3-carboxamide;3-ethynylaniline;imino-dimethyl-oxo-λ6-sulfane;methylimino(oxo)methane?
The canonical SMILES for 5-[2-(3-aminophenyl)ethynyl]-N-[dimethyl(oxo)-λ6-sulfanylidene]pyridine-3-carboxamide;5-bromo-N-[dimethyl(oxo)-λ6-sulfanylidene]pyridine-3-carboxamide;5-bromopyridine-3-carboxylic acid;N-[dimethyl(oxo)-λ6-sulfanylidene]-5-[2-[3-(methylcarbamoylamino)phenyl]ethynyl]pyridine-3-carboxamide;3-ethynylaniline;imino-dimethyl-oxo-λ6-sulfane;methylimino(oxo)methane is C#Cc1cccc(N)c1.CN=C=O.CNC(=O)Nc1cccc(C#Cc2cncc(C(=O)N=S(C)(C)=O)c2)c1.CS(C)(=O)=NC(=O)c1cncc(Br)c1.CS(C)(=O)=NC(=O)c1cncc(C#Cc2cccc(N)c2)c1.O=C(O)c1cncc(Br)c1.[H]N=S(C)(C)=O.
What is the InChIKey of 5-[2-(3-aminophenyl)ethynyl]-N-[dimethyl(oxo)-λ6-sulfanylidene]pyridine-3-carboxamide;5-bromo-N-[dimethyl(oxo)-λ6-sulfanylidene]pyridine-3-carboxamide;5-bromopyridine-3-carboxylic acid;N-[dimethyl(oxo)-λ6-sulfanylidene]-5-[2-[3-(methylcarbamoylamino)phenyl]ethynyl]pyridine-3-carboxamide;3-ethynylaniline;imino-dimethyl-oxo-λ6-sulfane;methylimino(oxo)methane?
The InChIKey is INEDXYNSMBMMJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O3S.C16H15N3O2S.C8H9BrN2O2S.C8H7N.C6H4BrNO2.C2H7NOS.C2H3NO/c1-19-18(24)21-16-6-4-5-13(10-16)7-8-14-9-15(12-20-11-14)17(23)22-26(2,3)25;1-22(2,21)19-16(20)14-8-13(10-18-11-14)7-6-12-4-3-5-15(17)9-12;1-14(2,13)11-8(12)6-3-7(9)5-10-4-6;1-2-7-4-3-5-8(9)6-7;7-5-1-4(6(9)10)2-8-3-5;1-5(2,3)4;1-3-2-4/h4-6,9-12H,1-3H3,(H2,19,21,24);3-5,8-11H,17H2,1-2H3;3-5H,1-2H3;1,3-6H,9H2;1-3H,(H,9,10);3H,1-2H3;1H3.
What are the key properties of 5-[2-(3-aminophenyl)ethynyl]-N-[dimethyl(oxo)-λ6-sulfanylidene]pyridine-3-carboxamide;5-bromo-N-[dimethyl(oxo)-λ6-sulfanylidene]pyridine-3-carboxamide;5-bromopyridine-3-carboxylic acid;N-[dimethyl(oxo)-λ6-sulfanylidene]-5-[2-[3-(methylcarbamoylamino)phenyl]ethynyl]pyridine-3-carboxamide;3-ethynylaniline;imino-dimethyl-oxo-λ6-sulfane;methylimino(oxo)methane?
5-[2-(3-aminophenyl)ethynyl]-N-[dimethyl(oxo)-λ6-sulfanylidene]pyridine-3-carboxamide;5-bromo-N-[dimethyl(oxo)-λ6-sulfanylidene]pyridine-3-carboxamide;5-bromopyridine-3-carboxylic acid;N-[dimethyl(oxo)-λ6-sulfanylidene]-5-[2-[3-(methylcarbamoylamino)phenyl]ethynyl]pyridine-3-carboxamide;3-ethynylaniline;imino-dimethyl-oxo-λ6-sulfane;methylimino(oxo)methane has a molecular weight of 1430.32 g/mol, XLogP of 8.78, 5 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(3-aminophenyl)ethynyl]-N-[dimethyl(oxo)-λ6-sulfanylidene]pyridine-3-carboxamide;5-bromo-N-[dimethyl(oxo)-λ6-sulfanylidene]pyridine-3-carboxamide;5-bromopyridine-3-carboxylic acid;N-[dimethyl(oxo)-λ6-sulfanylidene]-5-[2-[3-(methylcarbamoylamino)phenyl]ethynyl]pyridine-3-carboxamide;3-ethynylaniline;imino-dimethyl-oxo-λ6-sulfane;methylimino(oxo)methane is sourced from PubChem (CID 158748507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).