methyl N-cyano-N'-(3,4-difluoro-2-methoxyphenyl)carbamimidothioate

C10H9F2N3OS — CID 169361785

IUPACmethyl N-cyano-N'-(3,4-difluoro-2-methoxyphenyl)carbamimidothioate
SMILESCOc1c(/N=C(/NC#N)SC)ccc(F)c1F
InChIInChI=1S/C10H9F2N3OS/c1-16-9-7(4-3-6(11)8(9)12)15-10(17-2)14-5-13/h3-4H,1-2H3,(H,14,15)
InChIKeyJVGOAOJSGNVPDN-UHFFFAOYSA-N
MW257.26 g/mol
LogP2.39
Rot. Bonds2

About methyl N-cyano-N'-(3,4-difluoro-2-methoxyphenyl)carbamimidothioate

methyl N-cyano-N'-(3,4-difluoro-2-methoxyphenyl)carbamimidothioate (PubChem CID 169361785) has the molecular formula C10H9F2N3OS and a molecular weight of 257.26 g/mol. Its IUPAC name is methyl N-cyano-N'-(3,4-difluoro-2-methoxyphenyl)carbamimidothioate.

Molecular Properties

Compound Namemethyl N-cyano-N'-(3,4-difluoro-2-methoxyphenyl)carbamimidothioate
PubChem CID169361785
Molecular FormulaC10H9F2N3OS
Molecular Weight257.26 g/mol
Exact Mass257.04
IUPAC Namemethyl N-cyano-N'-(3,4-difluoro-2-methoxyphenyl)carbamimidothioate
SMILESCOc1c(/N=C(/NC#N)SC)ccc(F)c1F
InChIInChI=1S/C10H9F2N3OS/c1-16-9-7(4-3-6(11)8(9)12)15-10(17-2)14-5-13/h3-4H,1-2H3,(H,14,15)
InChIKeyJVGOAOJSGNVPDN-UHFFFAOYSA-N
XLogP2.39
TPSA57.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.26
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'}

Analyze methyl N-cyano-N'-(3,4-difluoro-2-methoxyphenyl)carbamimidothioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl N-cyano-N'-(3,4-difluoro-2-methoxyphenyl)carbamimidothioate?
The IUPAC name of methyl N-cyano-N'-(3,4-difluoro-2-methoxyphenyl)carbamimidothioate (CID 169361785) is methyl N-cyano-N'-(3,4-difluoro-2-methoxyphenyl)carbamimidothioate.
What is the SMILES notation for methyl N-cyano-N'-(3,4-difluoro-2-methoxyphenyl)carbamimidothioate?
The canonical SMILES for methyl N-cyano-N'-(3,4-difluoro-2-methoxyphenyl)carbamimidothioate is COc1c(/N=C(/NC#N)SC)ccc(F)c1F.
What is the InChIKey of methyl N-cyano-N'-(3,4-difluoro-2-methoxyphenyl)carbamimidothioate?
The InChIKey is JVGOAOJSGNVPDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F2N3OS/c1-16-9-7(4-3-6(11)8(9)12)15-10(17-2)14-5-13/h3-4H,1-2H3,(H,14,15).
What are the key properties of methyl N-cyano-N'-(3,4-difluoro-2-methoxyphenyl)carbamimidothioate?
methyl N-cyano-N'-(3,4-difluoro-2-methoxyphenyl)carbamimidothioate has a molecular weight of 257.26 g/mol, XLogP of 2.39, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-cyano-N'-(3,4-difluoro-2-methoxyphenyl)carbamimidothioate is sourced from PubChem (CID 169361785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).