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'}

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Related Compounds

methyl N-cyano-N'-(3-fluoro-2,4-dimethoxyphenyl)carbamimidothioate
CID 169360531
methyl N-cyano-N'-[4-(dimethoxymethyl)-2-fluorophenyl]carbamimidothioate
CID 169364758
methyl N'-(4-bromo-3-chloro-2-fluorophenyl)-N-cyanocarbamimidothioate
CID 169360222
methyl N-cyano-N'-[2-fluoro-4-(trifluoromethylsulfanyl)phenyl]carbamimidothioate
CID 169364190
[2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-5-fluorophenyl]boronic acid
CID 169363934
methyl N-cyano-N'-(4-cyano-2,5-difluorophenyl)carbamimidothioate
CID 169360491
methyl N-cyano-N'-(2,4-dibromo-5-methoxyphenyl)carbamimidothioate
CID 103414201
methyl N'-(5-chloro-2-sulfanylphenyl)-N-cyanocarbamimidothioate
CID 169364605
methyl 2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-4-fluoro-5-methylbenzoate
CID 169363923
methyl N-cyano-N'-[2-fluoro-5-(1,2,4-triazol-4-yl)phenyl]carbamimidothioate
CID 169362968
methyl N'-[4-(4-chlorophenyl)-2-cyanophenyl]-N-cyanocarbamimidothioate
CID 169364495
methyl N-cyano-N'-(2,4-dibromo-3-methylphenyl)carbamimidothioate
CID 169361936

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).