methyl N-cyano-N'-[4-(dimethoxymethyl)-2-fluorophenyl]carbamimidothioate

C12H14FN3O2S — CID 169364758

IUPACmethyl N-cyano-N'-[4-(dimethoxymethyl)-2-fluorophenyl]carbamimidothioate
SMILESCOC(OC)c1ccc(/N=C(/NC#N)SC)c(F)c1
InChIInChI=1S/C12H14FN3O2S/c1-17-11(18-2)8-4-5-10(9(13)6-8)16-12(19-3)15-7-14/h4-6,11H,1-3H3,(H,15,16)
InChIKeyDBLVPGCBEBSXET-UHFFFAOYSA-N
MW283.33 g/mol
LogP2.54
Rot. Bonds4

About methyl N-cyano-N'-[4-(dimethoxymethyl)-2-fluorophenyl]carbamimidothioate

methyl N-cyano-N'-[4-(dimethoxymethyl)-2-fluorophenyl]carbamimidothioate (PubChem CID 169364758) has the molecular formula C12H14FN3O2S and a molecular weight of 283.33 g/mol. Its IUPAC name is methyl N-cyano-N'-[4-(dimethoxymethyl)-2-fluorophenyl]carbamimidothioate.

Molecular Properties

Compound Namemethyl N-cyano-N'-[4-(dimethoxymethyl)-2-fluorophenyl]carbamimidothioate
PubChem CID169364758
Molecular FormulaC12H14FN3O2S
Molecular Weight283.33 g/mol
Exact Mass283.08
IUPAC Namemethyl N-cyano-N'-[4-(dimethoxymethyl)-2-fluorophenyl]carbamimidothioate
SMILESCOC(OC)c1ccc(/N=C(/NC#N)SC)c(F)c1
InChIInChI=1S/C12H14FN3O2S/c1-17-11(18-2)8-4-5-10(9(13)6-8)16-12(19-3)15-7-14/h4-6,11H,1-3H3,(H,15,16)
InChIKeyDBLVPGCBEBSXET-UHFFFAOYSA-N
XLogP2.54
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze methyl N-cyano-N'-[4-(dimethoxymethyl)-2-fluorophenyl]carbamimidothioate with MolForge

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Related Compounds

methyl N-cyano-N'-[2-fluoro-4-(trifluoromethylsulfanyl)phenyl]carbamimidothioate
CID 169364190
methyl N-cyano-N'-(3,4-difluoro-2-methoxyphenyl)carbamimidothioate
CID 169361785
methyl N-cyano-N'-(4-cyano-2,5-difluorophenyl)carbamimidothioate
CID 169360491
methyl N-cyano-N'-(3-fluoro-2,4-dimethoxyphenyl)carbamimidothioate
CID 169360531
[2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-5-fluorophenyl]boronic acid
CID 169363934
methyl N'-(5-chloro-2-sulfanylphenyl)-N-cyanocarbamimidothioate
CID 169364605
methyl N-cyano-N'-[2-fluoro-5-methyl-4-(trifluoromethyl)phenyl]carbamimidothioate
CID 169362061
methyl 2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-4-fluoro-5-methylbenzoate
CID 169363923
methyl N'-[4-bromo-2-(difluoromethoxy)phenyl]-N-cyanocarbamimidothioate
CID 169361269
2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-4,5-difluorobenzoic acid
CID 169360263
methyl N-cyano-N'-(5-fluoro-4-methyl-2-sulfanylphenyl)carbamimidothioate
CID 169362176
methyl N'-[5-chloro-2-(2,2-difluoroethoxy)phenyl]-N-cyanocarbamimidothioate
CID 169363784

Frequently Asked Questions

What is the IUPAC name of methyl N-cyano-N'-[4-(dimethoxymethyl)-2-fluorophenyl]carbamimidothioate?
The IUPAC name of methyl N-cyano-N'-[4-(dimethoxymethyl)-2-fluorophenyl]carbamimidothioate (CID 169364758) is methyl N-cyano-N'-[4-(dimethoxymethyl)-2-fluorophenyl]carbamimidothioate.
What is the SMILES notation for methyl N-cyano-N'-[4-(dimethoxymethyl)-2-fluorophenyl]carbamimidothioate?
The canonical SMILES for methyl N-cyano-N'-[4-(dimethoxymethyl)-2-fluorophenyl]carbamimidothioate is COC(OC)c1ccc(/N=C(/NC#N)SC)c(F)c1.
What is the InChIKey of methyl N-cyano-N'-[4-(dimethoxymethyl)-2-fluorophenyl]carbamimidothioate?
The InChIKey is DBLVPGCBEBSXET-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FN3O2S/c1-17-11(18-2)8-4-5-10(9(13)6-8)16-12(19-3)15-7-14/h4-6,11H,1-3H3,(H,15,16).
What are the key properties of methyl N-cyano-N'-[4-(dimethoxymethyl)-2-fluorophenyl]carbamimidothioate?
methyl N-cyano-N'-[4-(dimethoxymethyl)-2-fluorophenyl]carbamimidothioate has a molecular weight of 283.33 g/mol, XLogP of 2.54, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-cyano-N'-[4-(dimethoxymethyl)-2-fluorophenyl]carbamimidothioate is sourced from PubChem (CID 169364758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).