methyl N-cyano-N'-[4-[3-(3,4-dimethoxyphenyl)-6-oxopyridazin-1-yl]butyl]carbamimidothioate

C19H23N5O3S — CID 12849973

IUPACmethyl N-cyano-N'-[4-[3-(3,4-dimethoxyphenyl)-6-oxopyridazin-1-yl]butyl]carbamimidothioate
SMILESCOc1ccc(-c2ccc(=O)n(CCCC/N=C(/NC#N)SC)n2)cc1OC
InChIInChI=1S/C19H23N5O3S/c1-26-16-8-6-14(12-17(16)27-2)15-7-9-18(25)24(23-15)11-5-4-10-21-19(28-3)22-13-20/h6-9,12H,4-5,10-11H2,1-3H3,(H,21,22)
InChIKeyISBRCPSEBARMPR-UHFFFAOYSA-N
MW401.49 g/mol
LogP2.50
Rot. Bonds8

About methyl N-cyano-N'-[4-[3-(3,4-dimethoxyphenyl)-6-oxopyridazin-1-yl]butyl]carbamimidothioate

methyl N-cyano-N'-[4-[3-(3,4-dimethoxyphenyl)-6-oxopyridazin-1-yl]butyl]carbamimidothioate (PubChem CID 12849973) has the molecular formula C19H23N5O3S and a molecular weight of 401.49 g/mol. Its IUPAC name is methyl N-cyano-N'-[4-[3-(3,4-dimethoxyphenyl)-6-oxopyridazin-1-yl]butyl]carbamimidothioate.

Molecular Properties

Compound Namemethyl N-cyano-N'-[4-[3-(3,4-dimethoxyphenyl)-6-oxopyridazin-1-yl]butyl]carbamimidothioate
PubChem CID12849973
Molecular FormulaC19H23N5O3S
Molecular Weight401.49 g/mol
Exact Mass401.15
IUPAC Namemethyl N-cyano-N'-[4-[3-(3,4-dimethoxyphenyl)-6-oxopyridazin-1-yl]butyl]carbamimidothioate
SMILESCOc1ccc(-c2ccc(=O)n(CCCC/N=C(/NC#N)SC)n2)cc1OC
InChIInChI=1S/C19H23N5O3S/c1-26-16-8-6-14(12-17(16)27-2)15-7-9-18(25)24(23-15)11-5-4-10-21-19(28-3)22-13-20/h6-9,12H,4-5,10-11H2,1-3H3,(H,21,22)
InChIKeyISBRCPSEBARMPR-UHFFFAOYSA-N
XLogP2.50
TPSA101.53 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.49
LogP ≤ 52.50
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'}

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Frequently Asked Questions

What is the IUPAC name of methyl N-cyano-N'-[4-[3-(3,4-dimethoxyphenyl)-6-oxopyridazin-1-yl]butyl]carbamimidothioate?
The IUPAC name of methyl N-cyano-N'-[4-[3-(3,4-dimethoxyphenyl)-6-oxopyridazin-1-yl]butyl]carbamimidothioate (CID 12849973) is methyl N-cyano-N'-[4-[3-(3,4-dimethoxyphenyl)-6-oxopyridazin-1-yl]butyl]carbamimidothioate.
What is the SMILES notation for methyl N-cyano-N'-[4-[3-(3,4-dimethoxyphenyl)-6-oxopyridazin-1-yl]butyl]carbamimidothioate?
The canonical SMILES for methyl N-cyano-N'-[4-[3-(3,4-dimethoxyphenyl)-6-oxopyridazin-1-yl]butyl]carbamimidothioate is COc1ccc(-c2ccc(=O)n(CCCC/N=C(/NC#N)SC)n2)cc1OC.
What is the InChIKey of methyl N-cyano-N'-[4-[3-(3,4-dimethoxyphenyl)-6-oxopyridazin-1-yl]butyl]carbamimidothioate?
The InChIKey is ISBRCPSEBARMPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5O3S/c1-26-16-8-6-14(12-17(16)27-2)15-7-9-18(25)24(23-15)11-5-4-10-21-19(28-3)22-13-20/h6-9,12H,4-5,10-11H2,1-3H3,(H,21,22).
What are the key properties of methyl N-cyano-N'-[4-[3-(3,4-dimethoxyphenyl)-6-oxopyridazin-1-yl]butyl]carbamimidothioate?
methyl N-cyano-N'-[4-[3-(3,4-dimethoxyphenyl)-6-oxopyridazin-1-yl]butyl]carbamimidothioate has a molecular weight of 401.49 g/mol, XLogP of 2.50, 8 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-[3-(3,4-dimethoxyphenyl)-6-oxopyridazin-1-yl]butyl]carbamimidothioate is sourced from PubChem (CID 12849973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).