1-(5-methylpyrrolo[1,2-b]pyridazin-6-yl)-3-[(4-sulfamoylphenyl)carbamothioyl]urea

C16H16N6O3S2 — CID 122179669

IUPAC1-(5-methylpyrrolo[1,2-b]pyridazin-6-yl)-3-[(4-sulfamoylphenyl)carbamothioyl]urea
SMILESCc1c(NC(=O)NC(=S)Nc2ccc(S(N)(=O)=O)cc2)cn2ncccc12
InChIInChI=1S/C16H16N6O3S2/c1-10-13(9-22-14(10)3-2-8-18-22)20-15(23)21-16(26)19-11-4-6-12(7-5-11)27(17,24)25/h2-9H,1H3,(H2,17,24,25)(H3,19,20,21,23,26)
InChIKeyYSHXHWCKSMTDSO-UHFFFAOYSA-N
MW404.48 g/mol
LogP1.81
Rot. Bonds3

About 1-(5-methylpyrrolo[1,2-b]pyridazin-6-yl)-3-[(4-sulfamoylphenyl)carbamothioyl]urea

1-(5-methylpyrrolo[1,2-b]pyridazin-6-yl)-3-[(4-sulfamoylphenyl)carbamothioyl]urea (PubChem CID 122179669) has the molecular formula C16H16N6O3S2 and a molecular weight of 404.48 g/mol. Its IUPAC name is 1-(5-methylpyrrolo[1,2-b]pyridazin-6-yl)-3-[(4-sulfamoylphenyl)carbamothioyl]urea.

Molecular Properties

Compound Name1-(5-methylpyrrolo[1,2-b]pyridazin-6-yl)-3-[(4-sulfamoylphenyl)carbamothioyl]urea
PubChem CID122179669
Molecular FormulaC16H16N6O3S2
Molecular Weight404.48 g/mol
Exact Mass404.07
IUPAC Name1-(5-methylpyrrolo[1,2-b]pyridazin-6-yl)-3-[(4-sulfamoylphenyl)carbamothioyl]urea
SMILESCc1c(NC(=O)NC(=S)Nc2ccc(S(N)(=O)=O)cc2)cn2ncccc12
InChIInChI=1S/C16H16N6O3S2/c1-10-13(9-22-14(10)3-2-8-18-22)20-15(23)21-16(26)19-11-4-6-12(7-5-11)27(17,24)25/h2-9H,1H3,(H2,17,24,25)(H3,19,20,21,23,26)
InChIKeyYSHXHWCKSMTDSO-UHFFFAOYSA-N
XLogP1.81
TPSA130.62 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.48
LogP ≤ 51.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(1-Methylpyrazol-4-yl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea
CID 66610560
4-[(5-Methyl-7-phenylimidazo[5,1-f][1,2,4]triazin-2-yl)amino]benzenesulfonamide
CID 11211191
US9156811, Ddd73223
CID 57404041
US9156811, Ddd73322
CID 58561369
1-[4-(Pyrimidin-2-ylsulfamoyl)phenyl]-3-(1,3,5-trimethylpyrazol-4-yl)thiourea
CID 2206334
US9156811, Ddd73319
CID 58561325
US9156811, Ddd73327
CID 58561391
US9156811, Ddd73320
CID 117905399
3-[4-(1-propyl-1H-pyrazole-4-sulfonyl)phenyl]-1-(pyridin-3-ylmethyl)urea
CID 66610155
3-[4-(1-methyl-1H-indazole-5-sulfonyl)phenyl]-1-(pyridin-3-ylmethyl)urea
CID 66614235
4-{5-phenyl-4-[(4-sulfamoylphenyl)carbamamido]-1H-pyrazol-1-yl}benzene-1-sulfonamide
CID 155811826
US11452717, Example 446
CID 135222875

Frequently Asked Questions

What is the IUPAC name of 1-(5-methylpyrrolo[1,2-b]pyridazin-6-yl)-3-[(4-sulfamoylphenyl)carbamothioyl]urea?
The IUPAC name of 1-(5-methylpyrrolo[1,2-b]pyridazin-6-yl)-3-[(4-sulfamoylphenyl)carbamothioyl]urea (CID 122179669) is 1-(5-methylpyrrolo[1,2-b]pyridazin-6-yl)-3-[(4-sulfamoylphenyl)carbamothioyl]urea.
What is the SMILES notation for 1-(5-methylpyrrolo[1,2-b]pyridazin-6-yl)-3-[(4-sulfamoylphenyl)carbamothioyl]urea?
The canonical SMILES for 1-(5-methylpyrrolo[1,2-b]pyridazin-6-yl)-3-[(4-sulfamoylphenyl)carbamothioyl]urea is Cc1c(NC(=O)NC(=S)Nc2ccc(S(N)(=O)=O)cc2)cn2ncccc12.
What is the InChIKey of 1-(5-methylpyrrolo[1,2-b]pyridazin-6-yl)-3-[(4-sulfamoylphenyl)carbamothioyl]urea?
The InChIKey is YSHXHWCKSMTDSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N6O3S2/c1-10-13(9-22-14(10)3-2-8-18-22)20-15(23)21-16(26)19-11-4-6-12(7-5-11)27(17,24)25/h2-9H,1H3,(H2,17,24,25)(H3,19,20,21,23,26).
What are the key properties of 1-(5-methylpyrrolo[1,2-b]pyridazin-6-yl)-3-[(4-sulfamoylphenyl)carbamothioyl]urea?
1-(5-methylpyrrolo[1,2-b]pyridazin-6-yl)-3-[(4-sulfamoylphenyl)carbamothioyl]urea has a molecular weight of 404.48 g/mol, XLogP of 1.81, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-methylpyrrolo[1,2-b]pyridazin-6-yl)-3-[(4-sulfamoylphenyl)carbamothioyl]urea is sourced from PubChem (CID 122179669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).