methyl N-cyano-N'-[2-fluoro-6-(3-methoxypropoxy)phenyl]carbamimidothioate

C13H16FN3O2S — CID 169362757

IUPACmethyl N-cyano-N'-[2-fluoro-6-(3-methoxypropoxy)phenyl]carbamimidothioate
SMILESCOCCCOc1cccc(F)c1/N=C(/NC#N)SC
InChIInChI=1S/C13H16FN3O2S/c1-18-7-4-8-19-11-6-3-5-10(14)12(11)17-13(20-2)16-9-15/h3,5-6H,4,7-8H2,1-2H3,(H,16,17)
InChIKeyUDMULDCQEWALCR-UHFFFAOYSA-N
MW297.36 g/mol
LogP2.66
Rot. Bonds6

About methyl N-cyano-N'-[2-fluoro-6-(3-methoxypropoxy)phenyl]carbamimidothioate

methyl N-cyano-N'-[2-fluoro-6-(3-methoxypropoxy)phenyl]carbamimidothioate (PubChem CID 169362757) has the molecular formula C13H16FN3O2S and a molecular weight of 297.36 g/mol. Its IUPAC name is methyl N-cyano-N'-[2-fluoro-6-(3-methoxypropoxy)phenyl]carbamimidothioate.

Molecular Properties

Compound Namemethyl N-cyano-N'-[2-fluoro-6-(3-methoxypropoxy)phenyl]carbamimidothioate
PubChem CID169362757
Molecular FormulaC13H16FN3O2S
Molecular Weight297.36 g/mol
Exact Mass297.09
IUPAC Namemethyl N-cyano-N'-[2-fluoro-6-(3-methoxypropoxy)phenyl]carbamimidothioate
SMILESCOCCCOc1cccc(F)c1/N=C(/NC#N)SC
InChIInChI=1S/C13H16FN3O2S/c1-18-7-4-8-19-11-6-3-5-10(14)12(11)17-13(20-2)16-9-15/h3,5-6H,4,7-8H2,1-2H3,(H,16,17)
InChIKeyUDMULDCQEWALCR-UHFFFAOYSA-N
XLogP2.66
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.36
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Related Compounds

methyl N-cyano-N'-[2-fluoro-6-(2-methoxyethoxy)phenyl]carbamimidothioate
CID 169362760
methyl N-cyano-N'-[2-fluoro-6-(oxan-4-yloxy)phenyl]carbamimidothioate
CID 169362581
methyl N-cyano-N'-[3-(2-methoxyethoxy)phenyl]carbamimidothioate
CID 169361287
methyl N-cyano-N'-(2-methoxy-6-methylphenyl)carbamimidothioate
CID 169360361
methyl N-cyano-N'-[2-(1-methoxypropan-2-yloxy)phenyl]carbamimidothioate
CID 169362991
methyl N-cyano-N'-(2,6-difluoro-4-hydroxyphenyl)carbamimidothioate
CID 169363862
2-fluoro-6-(4-methoxybutoxy)benzonitrile
CID 115777027
methyl N-cyano-N'-[5-fluoro-2-(2-thiophen-2-ylethoxy)phenyl]carbamimidothioate
CID 169363251
methyl N-cyano-N'-(3-fluoro-2-propan-2-yloxyphenyl)carbamimidothioate
CID 169363013
ethyl 1-[2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-3-fluorophenyl]piperidine-4-carboxylate
CID 169363557
methyl 2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-3-methylbenzoate
CID 169360202
methyl N-cyano-N'-[3-(3-fluorophenyl)phenyl]carbamimidothioate
CID 169363775

Frequently Asked Questions

What is the IUPAC name of methyl N-cyano-N'-[2-fluoro-6-(3-methoxypropoxy)phenyl]carbamimidothioate?
The IUPAC name of methyl N-cyano-N'-[2-fluoro-6-(3-methoxypropoxy)phenyl]carbamimidothioate (CID 169362757) is methyl N-cyano-N'-[2-fluoro-6-(3-methoxypropoxy)phenyl]carbamimidothioate.
What is the SMILES notation for methyl N-cyano-N'-[2-fluoro-6-(3-methoxypropoxy)phenyl]carbamimidothioate?
The canonical SMILES for methyl N-cyano-N'-[2-fluoro-6-(3-methoxypropoxy)phenyl]carbamimidothioate is COCCCOc1cccc(F)c1/N=C(/NC#N)SC.
What is the InChIKey of methyl N-cyano-N'-[2-fluoro-6-(3-methoxypropoxy)phenyl]carbamimidothioate?
The InChIKey is UDMULDCQEWALCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN3O2S/c1-18-7-4-8-19-11-6-3-5-10(14)12(11)17-13(20-2)16-9-15/h3,5-6H,4,7-8H2,1-2H3,(H,16,17).
What are the key properties of methyl N-cyano-N'-[2-fluoro-6-(3-methoxypropoxy)phenyl]carbamimidothioate?
methyl N-cyano-N'-[2-fluoro-6-(3-methoxypropoxy)phenyl]carbamimidothioate has a molecular weight of 297.36 g/mol, XLogP of 2.66, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-cyano-N'-[2-fluoro-6-(3-methoxypropoxy)phenyl]carbamimidothioate is sourced from PubChem (CID 169362757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).