methyl N-cyano-N'-[2-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]-1-sulfanylpropan-2-yl]carbamimidothioate

C17H19N5OS2 — CID 173439781

IUPACmethyl N-cyano-N'-[2-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]-1-sulfanylpropan-2-yl]carbamimidothioate
SMILESCSC(=NC(C)(CS)n1nc(-c2ccc(C)cc2)ccc1=O)NC#N
InChIInChI=1S/C17H19N5OS2/c1-12-4-6-13(7-5-12)14-8-9-15(23)22(21-14)17(2,10-24)20-16(25-3)19-11-18/h4-9,24H,10H2,1-3H3,(H,19,20)
InChIKeySPPDMDKNHBLUKZ-UHFFFAOYSA-N
MW373.51 g/mol
LogP2.61
Rot. Bonds4

About methyl N-cyano-N'-[2-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]-1-sulfanylpropan-2-yl]carbamimidothioate

methyl N-cyano-N'-[2-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]-1-sulfanylpropan-2-yl]carbamimidothioate (PubChem CID 173439781) has the molecular formula C17H19N5OS2 and a molecular weight of 373.51 g/mol. Its IUPAC name is methyl N-cyano-N'-[2-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]-1-sulfanylpropan-2-yl]carbamimidothioate.

Molecular Properties

Compound Namemethyl N-cyano-N'-[2-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]-1-sulfanylpropan-2-yl]carbamimidothioate
PubChem CID173439781
Molecular FormulaC17H19N5OS2
Molecular Weight373.51 g/mol
Exact Mass373.10
IUPAC Namemethyl N-cyano-N'-[2-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]-1-sulfanylpropan-2-yl]carbamimidothioate
SMILESCSC(=NC(C)(CS)n1nc(-c2ccc(C)cc2)ccc1=O)NC#N
InChIInChI=1S/C17H19N5OS2/c1-12-4-6-13(7-5-12)14-8-9-15(23)22(21-14)17(2,10-24)20-16(25-3)19-11-18/h4-9,24H,10H2,1-3H3,(H,19,20)
InChIKeySPPDMDKNHBLUKZ-UHFFFAOYSA-N
XLogP2.61
TPSA83.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.51
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl N-cyano-N'-[2-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]-1-sulfanylpropan-2-yl]carbamimidothioate?
The IUPAC name of methyl N-cyano-N'-[2-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]-1-sulfanylpropan-2-yl]carbamimidothioate (CID 173439781) is methyl N-cyano-N'-[2-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]-1-sulfanylpropan-2-yl]carbamimidothioate.
What is the SMILES notation for methyl N-cyano-N'-[2-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]-1-sulfanylpropan-2-yl]carbamimidothioate?
The canonical SMILES for methyl N-cyano-N'-[2-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]-1-sulfanylpropan-2-yl]carbamimidothioate is CSC(=NC(C)(CS)n1nc(-c2ccc(C)cc2)ccc1=O)NC#N.
What is the InChIKey of methyl N-cyano-N'-[2-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]-1-sulfanylpropan-2-yl]carbamimidothioate?
The InChIKey is SPPDMDKNHBLUKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5OS2/c1-12-4-6-13(7-5-12)14-8-9-15(23)22(21-14)17(2,10-24)20-16(25-3)19-11-18/h4-9,24H,10H2,1-3H3,(H,19,20).
What are the key properties of methyl N-cyano-N'-[2-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]-1-sulfanylpropan-2-yl]carbamimidothioate?
methyl N-cyano-N'-[2-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]-1-sulfanylpropan-2-yl]carbamimidothioate has a molecular weight of 373.51 g/mol, XLogP of 2.61, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-cyano-N'-[2-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]-1-sulfanylpropan-2-yl]carbamimidothioate is sourced from PubChem (CID 173439781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).