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

C18H21N5O3S — CID 12849972

IUPACmethyl N-cyano-N'-[3-[3-(3,4-dimethoxyphenyl)-6-oxopyridazin-1-yl]propyl]carbamimidothioate
SMILESCOc1ccc(-c2ccc(=O)n(CCC/N=C(/NC#N)SC)n2)cc1OC
InChIInChI=1S/C18H21N5O3S/c1-25-15-7-5-13(11-16(15)26-2)14-6-8-17(24)23(22-14)10-4-9-20-18(27-3)21-12-19/h5-8,11H,4,9-10H2,1-3H3,(H,20,21)
InChIKeyFLVGXZZVCZSNCM-UHFFFAOYSA-N
MW387.47 g/mol
LogP2.11
Rot. Bonds7

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

methyl N-cyano-N'-[3-[3-(3,4-dimethoxyphenyl)-6-oxopyridazin-1-yl]propyl]carbamimidothioate (PubChem CID 12849972) has the molecular formula C18H21N5O3S and a molecular weight of 387.47 g/mol. Its IUPAC name is methyl N-cyano-N'-[3-[3-(3,4-dimethoxyphenyl)-6-oxopyridazin-1-yl]propyl]carbamimidothioate.

Molecular Properties

Compound Namemethyl N-cyano-N'-[3-[3-(3,4-dimethoxyphenyl)-6-oxopyridazin-1-yl]propyl]carbamimidothioate
PubChem CID12849972
Molecular FormulaC18H21N5O3S
Molecular Weight387.47 g/mol
Exact Mass387.14
IUPAC Namemethyl N-cyano-N'-[3-[3-(3,4-dimethoxyphenyl)-6-oxopyridazin-1-yl]propyl]carbamimidothioate
SMILESCOc1ccc(-c2ccc(=O)n(CCC/N=C(/NC#N)SC)n2)cc1OC
InChIInChI=1S/C18H21N5O3S/c1-25-15-7-5-13(11-16(15)26-2)14-6-8-17(24)23(22-14)10-4-9-20-18(27-3)21-12-19/h5-8,11H,4,9-10H2,1-3H3,(H,20,21)
InChIKeyFLVGXZZVCZSNCM-UHFFFAOYSA-N
XLogP2.11
TPSA101.53 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.47
LogP ≤ 52.11
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'-[3-[3-(3,4-dimethoxyphenyl)-6-oxopyridazin-1-yl]propyl]carbamimidothioate?
The IUPAC name of methyl N-cyano-N'-[3-[3-(3,4-dimethoxyphenyl)-6-oxopyridazin-1-yl]propyl]carbamimidothioate (CID 12849972) is methyl N-cyano-N'-[3-[3-(3,4-dimethoxyphenyl)-6-oxopyridazin-1-yl]propyl]carbamimidothioate.
What is the SMILES notation for methyl N-cyano-N'-[3-[3-(3,4-dimethoxyphenyl)-6-oxopyridazin-1-yl]propyl]carbamimidothioate?
The canonical SMILES for methyl N-cyano-N'-[3-[3-(3,4-dimethoxyphenyl)-6-oxopyridazin-1-yl]propyl]carbamimidothioate is COc1ccc(-c2ccc(=O)n(CCC/N=C(/NC#N)SC)n2)cc1OC.
What is the InChIKey of methyl N-cyano-N'-[3-[3-(3,4-dimethoxyphenyl)-6-oxopyridazin-1-yl]propyl]carbamimidothioate?
The InChIKey is FLVGXZZVCZSNCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O3S/c1-25-15-7-5-13(11-16(15)26-2)14-6-8-17(24)23(22-14)10-4-9-20-18(27-3)21-12-19/h5-8,11H,4,9-10H2,1-3H3,(H,20,21).
What are the key properties of methyl N-cyano-N'-[3-[3-(3,4-dimethoxyphenyl)-6-oxopyridazin-1-yl]propyl]carbamimidothioate?
methyl N-cyano-N'-[3-[3-(3,4-dimethoxyphenyl)-6-oxopyridazin-1-yl]propyl]carbamimidothioate has a molecular weight of 387.47 g/mol, XLogP of 2.11, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-cyano-N'-[3-[3-(3,4-dimethoxyphenyl)-6-oxopyridazin-1-yl]propyl]carbamimidothioate is sourced from PubChem (CID 12849972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).