methyl N-cyano-N'-(3-fluoro-2,4-dimethoxyphenyl)carbamimidothioate

C11H12FN3O2S — CID 169360531

IUPACmethyl N-cyano-N'-(3-fluoro-2,4-dimethoxyphenyl)carbamimidothioate
SMILESCOc1ccc(/N=C(/NC#N)SC)c(OC)c1F
InChIInChI=1S/C11H12FN3O2S/c1-16-8-5-4-7(10(17-2)9(8)12)15-11(18-3)14-6-13/h4-5H,1-3H3,(H,14,15)
InChIKeyWSRPCUUHCABJFL-UHFFFAOYSA-N
MW269.30 g/mol
LogP2.26
Rot. Bonds3

About methyl N-cyano-N'-(3-fluoro-2,4-dimethoxyphenyl)carbamimidothioate

methyl N-cyano-N'-(3-fluoro-2,4-dimethoxyphenyl)carbamimidothioate (PubChem CID 169360531) has the molecular formula C11H12FN3O2S and a molecular weight of 269.30 g/mol. Its IUPAC name is methyl N-cyano-N'-(3-fluoro-2,4-dimethoxyphenyl)carbamimidothioate.

Molecular Properties

Compound Namemethyl N-cyano-N'-(3-fluoro-2,4-dimethoxyphenyl)carbamimidothioate
PubChem CID169360531
Molecular FormulaC11H12FN3O2S
Molecular Weight269.30 g/mol
Exact Mass269.06
IUPAC Namemethyl N-cyano-N'-(3-fluoro-2,4-dimethoxyphenyl)carbamimidothioate
SMILESCOc1ccc(/N=C(/NC#N)SC)c(OC)c1F
InChIInChI=1S/C11H12FN3O2S/c1-16-8-5-4-7(10(17-2)9(8)12)15-11(18-3)14-6-13/h4-5H,1-3H3,(H,14,15)
InChIKeyWSRPCUUHCABJFL-UHFFFAOYSA-N
XLogP2.26
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 52.26
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': '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-fluoro-2,4-dimethoxyphenyl)carbamimidothioate?
The IUPAC name of methyl N-cyano-N'-(3-fluoro-2,4-dimethoxyphenyl)carbamimidothioate (CID 169360531) is methyl N-cyano-N'-(3-fluoro-2,4-dimethoxyphenyl)carbamimidothioate.
What is the SMILES notation for methyl N-cyano-N'-(3-fluoro-2,4-dimethoxyphenyl)carbamimidothioate?
The canonical SMILES for methyl N-cyano-N'-(3-fluoro-2,4-dimethoxyphenyl)carbamimidothioate is COc1ccc(/N=C(/NC#N)SC)c(OC)c1F.
What is the InChIKey of methyl N-cyano-N'-(3-fluoro-2,4-dimethoxyphenyl)carbamimidothioate?
The InChIKey is WSRPCUUHCABJFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FN3O2S/c1-16-8-5-4-7(10(17-2)9(8)12)15-11(18-3)14-6-13/h4-5H,1-3H3,(H,14,15).
What are the key properties of methyl N-cyano-N'-(3-fluoro-2,4-dimethoxyphenyl)carbamimidothioate?
methyl N-cyano-N'-(3-fluoro-2,4-dimethoxyphenyl)carbamimidothioate has a molecular weight of 269.30 g/mol, XLogP of 2.26, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-cyano-N'-(3-fluoro-2,4-dimethoxyphenyl)carbamimidothioate is sourced from PubChem (CID 169360531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).