methyl N'-[(1E,4Z,6E)-6-ethylidene-9-fluoro-7-methoxy-3-methylnona-1,4-dienyl]carbamimidothioate

C15H25FN2OS — CID 129313204

IUPACmethyl N'-[(1E,4Z,6E)-6-ethylidene-9-fluoro-7-methoxy-3-methylnona-1,4-dienyl]carbamimidothioate
SMILESC/C=C(\C=C/C(C)/C=C/N=C(/N)SC)C(CCF)OC
InChIInChI=1S/C15H25FN2OS/c1-5-13(14(19-3)8-10-16)7-6-12(2)9-11-18-15(17)20-4/h5-7,9,11-12,14H,8,10H2,1-4H3,(H2,17,18)/b7-6-,11-9+,13-5+
InChIKeyDDMRMHFBOWRSJE-QLYAFDPYSA-N
MW300.44 g/mol
LogP3.69
Rot. Bonds8

About methyl N'-[(1E,4Z,6E)-6-ethylidene-9-fluoro-7-methoxy-3-methylnona-1,4-dienyl]carbamimidothioate

methyl N'-[(1E,4Z,6E)-6-ethylidene-9-fluoro-7-methoxy-3-methylnona-1,4-dienyl]carbamimidothioate (PubChem CID 129313204) has the molecular formula C15H25FN2OS and a molecular weight of 300.44 g/mol. Its IUPAC name is methyl N'-[(1E,4Z,6E)-6-ethylidene-9-fluoro-7-methoxy-3-methylnona-1,4-dienyl]carbamimidothioate.

Molecular Properties

Compound Namemethyl N'-[(1E,4Z,6E)-6-ethylidene-9-fluoro-7-methoxy-3-methylnona-1,4-dienyl]carbamimidothioate
PubChem CID129313204
Molecular FormulaC15H25FN2OS
Molecular Weight300.44 g/mol
Exact Mass300.17
IUPAC Namemethyl N'-[(1E,4Z,6E)-6-ethylidene-9-fluoro-7-methoxy-3-methylnona-1,4-dienyl]carbamimidothioate
SMILESC/C=C(\C=C/C(C)/C=C/N=C(/N)SC)C(CCF)OC
InChIInChI=1S/C15H25FN2OS/c1-5-13(14(19-3)8-10-16)7-6-12(2)9-11-18-15(17)20-4/h5-7,9,11-12,14H,8,10H2,1-4H3,(H2,17,18)/b7-6-,11-9+,13-5+
InChIKeyDDMRMHFBOWRSJE-QLYAFDPYSA-N
XLogP3.69
TPSA47.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.44
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl N'-[(1E,4Z,6E)-6-ethylidene-9-fluoro-7-methoxy-3-methylnona-1,4-dienyl]carbamimidothioate?
The IUPAC name of methyl N'-[(1E,4Z,6E)-6-ethylidene-9-fluoro-7-methoxy-3-methylnona-1,4-dienyl]carbamimidothioate (CID 129313204) is methyl N'-[(1E,4Z,6E)-6-ethylidene-9-fluoro-7-methoxy-3-methylnona-1,4-dienyl]carbamimidothioate.
What is the SMILES notation for methyl N'-[(1E,4Z,6E)-6-ethylidene-9-fluoro-7-methoxy-3-methylnona-1,4-dienyl]carbamimidothioate?
The canonical SMILES for methyl N'-[(1E,4Z,6E)-6-ethylidene-9-fluoro-7-methoxy-3-methylnona-1,4-dienyl]carbamimidothioate is C/C=C(\C=C/C(C)/C=C/N=C(/N)SC)C(CCF)OC.
What is the InChIKey of methyl N'-[(1E,4Z,6E)-6-ethylidene-9-fluoro-7-methoxy-3-methylnona-1,4-dienyl]carbamimidothioate?
The InChIKey is DDMRMHFBOWRSJE-QLYAFDPYSA-N. The full InChI is InChI=1S/C15H25FN2OS/c1-5-13(14(19-3)8-10-16)7-6-12(2)9-11-18-15(17)20-4/h5-7,9,11-12,14H,8,10H2,1-4H3,(H2,17,18)/b7-6-,11-9+,13-5+.
What are the key properties of methyl N'-[(1E,4Z,6E)-6-ethylidene-9-fluoro-7-methoxy-3-methylnona-1,4-dienyl]carbamimidothioate?
methyl N'-[(1E,4Z,6E)-6-ethylidene-9-fluoro-7-methoxy-3-methylnona-1,4-dienyl]carbamimidothioate has a molecular weight of 300.44 g/mol, XLogP of 3.69, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N'-[(1E,4Z,6E)-6-ethylidene-9-fluoro-7-methoxy-3-methylnona-1,4-dienyl]carbamimidothioate is sourced from PubChem (CID 129313204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).