methyl N-cyano-N'-[4-[6-oxo-3-(3,4,5-trimethoxyphenyl)-4,5-dihydropyridazin-1-yl]butyl]carbamimidothioate

C20H27N5O4S — CID 12850848

IUPACmethyl N-cyano-N'-[4-[6-oxo-3-(3,4,5-trimethoxyphenyl)-4,5-dihydropyridazin-1-yl]butyl]carbamimidothioate
SMILESCOc1cc(C2=NN(CCCC/N=C(/NC#N)SC)C(=O)CC2)cc(OC)c1OC
InChIInChI=1S/C20H27N5O4S/c1-27-16-11-14(12-17(28-2)19(16)29-3)15-7-8-18(26)25(24-15)10-6-5-9-22-20(30-4)23-13-21/h11-12H,5-10H2,1-4H3,(H,22,23)
InChIKeyQDMTVQQIZHRUNH-UHFFFAOYSA-N
MW433.53 g/mol
LogP2.61
Rot. Bonds9

About methyl N-cyano-N'-[4-[6-oxo-3-(3,4,5-trimethoxyphenyl)-4,5-dihydropyridazin-1-yl]butyl]carbamimidothioate

methyl N-cyano-N'-[4-[6-oxo-3-(3,4,5-trimethoxyphenyl)-4,5-dihydropyridazin-1-yl]butyl]carbamimidothioate (PubChem CID 12850848) has the molecular formula C20H27N5O4S and a molecular weight of 433.53 g/mol. Its IUPAC name is methyl N-cyano-N'-[4-[6-oxo-3-(3,4,5-trimethoxyphenyl)-4,5-dihydropyridazin-1-yl]butyl]carbamimidothioate.

Molecular Properties

Compound Namemethyl N-cyano-N'-[4-[6-oxo-3-(3,4,5-trimethoxyphenyl)-4,5-dihydropyridazin-1-yl]butyl]carbamimidothioate
PubChem CID12850848
Molecular FormulaC20H27N5O4S
Molecular Weight433.53 g/mol
Exact Mass433.18
IUPAC Namemethyl N-cyano-N'-[4-[6-oxo-3-(3,4,5-trimethoxyphenyl)-4,5-dihydropyridazin-1-yl]butyl]carbamimidothioate
SMILESCOc1cc(C2=NN(CCCC/N=C(/NC#N)SC)C(=O)CC2)cc(OC)c1OC
InChIInChI=1S/C20H27N5O4S/c1-27-16-11-14(12-17(28-2)19(16)29-3)15-7-8-18(26)25(24-15)10-6-5-9-22-20(30-4)23-13-21/h11-12H,5-10H2,1-4H3,(H,22,23)
InChIKeyQDMTVQQIZHRUNH-UHFFFAOYSA-N
XLogP2.61
TPSA108.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.53
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze methyl N-cyano-N'-[4-[6-oxo-3-(3,4,5-trimethoxyphenyl)-4,5-dihydropyridazin-1-yl]butyl]carbamimidothioate 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 methyl N-cyano-N'-[4-[6-oxo-3-(3,4,5-trimethoxyphenyl)-4,5-dihydropyridazin-1-yl]butyl]carbamimidothioate?
The IUPAC name of methyl N-cyano-N'-[4-[6-oxo-3-(3,4,5-trimethoxyphenyl)-4,5-dihydropyridazin-1-yl]butyl]carbamimidothioate (CID 12850848) is methyl N-cyano-N'-[4-[6-oxo-3-(3,4,5-trimethoxyphenyl)-4,5-dihydropyridazin-1-yl]butyl]carbamimidothioate.
What is the SMILES notation for methyl N-cyano-N'-[4-[6-oxo-3-(3,4,5-trimethoxyphenyl)-4,5-dihydropyridazin-1-yl]butyl]carbamimidothioate?
The canonical SMILES for methyl N-cyano-N'-[4-[6-oxo-3-(3,4,5-trimethoxyphenyl)-4,5-dihydropyridazin-1-yl]butyl]carbamimidothioate is COc1cc(C2=NN(CCCC/N=C(/NC#N)SC)C(=O)CC2)cc(OC)c1OC.
What is the InChIKey of methyl N-cyano-N'-[4-[6-oxo-3-(3,4,5-trimethoxyphenyl)-4,5-dihydropyridazin-1-yl]butyl]carbamimidothioate?
The InChIKey is QDMTVQQIZHRUNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O4S/c1-27-16-11-14(12-17(28-2)19(16)29-3)15-7-8-18(26)25(24-15)10-6-5-9-22-20(30-4)23-13-21/h11-12H,5-10H2,1-4H3,(H,22,23).
What are the key properties of methyl N-cyano-N'-[4-[6-oxo-3-(3,4,5-trimethoxyphenyl)-4,5-dihydropyridazin-1-yl]butyl]carbamimidothioate?
methyl N-cyano-N'-[4-[6-oxo-3-(3,4,5-trimethoxyphenyl)-4,5-dihydropyridazin-1-yl]butyl]carbamimidothioate has a molecular weight of 433.53 g/mol, XLogP of 2.61, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-cyano-N'-[4-[6-oxo-3-(3,4,5-trimethoxyphenyl)-4,5-dihydropyridazin-1-yl]butyl]carbamimidothioate is sourced from PubChem (CID 12850848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).