methyl N-cyano-N'-[3-(difluoromethoxy)-2-fluorophenyl]carbamimidothioate

C10H8F3N3OS — CID 169364150

IUPACmethyl N-cyano-N'-[3-(difluoromethoxy)-2-fluorophenyl]carbamimidothioate
SMILESCS/C(=N\c1cccc(OC(F)F)c1F)NC#N
InChIInChI=1S/C10H8F3N3OS/c1-18-10(15-5-14)16-6-3-2-4-7(8(6)11)17-9(12)13/h2-4,9H,1H3,(H,15,16)
InChIKeyKHKJUYVAVYISLS-UHFFFAOYSA-N
MW275.26 g/mol
LogP2.85
Rot. Bonds3

About methyl N-cyano-N'-[3-(difluoromethoxy)-2-fluorophenyl]carbamimidothioate

methyl N-cyano-N'-[3-(difluoromethoxy)-2-fluorophenyl]carbamimidothioate (PubChem CID 169364150) has the molecular formula C10H8F3N3OS and a molecular weight of 275.26 g/mol. Its IUPAC name is methyl N-cyano-N'-[3-(difluoromethoxy)-2-fluorophenyl]carbamimidothioate.

Molecular Properties

Compound Namemethyl N-cyano-N'-[3-(difluoromethoxy)-2-fluorophenyl]carbamimidothioate
PubChem CID169364150
Molecular FormulaC10H8F3N3OS
Molecular Weight275.26 g/mol
Exact Mass275.03
IUPAC Namemethyl N-cyano-N'-[3-(difluoromethoxy)-2-fluorophenyl]carbamimidothioate
SMILESCS/C(=N\c1cccc(OC(F)F)c1F)NC#N
InChIInChI=1S/C10H8F3N3OS/c1-18-10(15-5-14)16-6-3-2-4-7(8(6)11)17-9(12)13/h2-4,9H,1H3,(H,15,16)
InChIKeyKHKJUYVAVYISLS-UHFFFAOYSA-N
XLogP2.85
TPSA57.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.26
LogP ≤ 52.85
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'-[4-bromo-2-(difluoromethoxy)phenyl]-N-cyanocarbamimidothioate
CID 169361269
methyl N-cyano-N'-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]carbamimidothioate
CID 169362629
methyl N-cyano-N'-[2-(1-methoxypropan-2-yloxy)phenyl]carbamimidothioate
CID 169362991
methyl N-cyano-N'-(3-fluoro-2,4-dimethoxyphenyl)carbamimidothioate
CID 169360531
methyl N-cyano-N'-(3,4-difluoro-2-methoxyphenyl)carbamimidothioate
CID 169361785
methyl 2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-6-hydroxybenzoate
CID 169362612
methyl N-cyano-N'-[5-fluoro-2-(oxetan-3-yloxy)phenyl]carbamimidothioate
CID 169360906
[2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-5-fluorophenyl]boronic acid
CID 169363934
methyl N-cyano-N'-(2-methoxy-6-methylphenyl)carbamimidothioate
CID 169360361
methyl N'-[5-chloro-2-(2,2-difluoroethoxy)phenyl]-N-cyanocarbamimidothioate
CID 169363784
methyl N-cyano-N'-[2-fluoro-6-(2-methoxyethoxy)phenyl]carbamimidothioate
CID 169362760
methyl N-cyano-N'-[4-(dimethoxymethyl)-2-fluorophenyl]carbamimidothioate
CID 169364758

Frequently Asked Questions

What is the IUPAC name of methyl N-cyano-N'-[3-(difluoromethoxy)-2-fluorophenyl]carbamimidothioate?
The IUPAC name of methyl N-cyano-N'-[3-(difluoromethoxy)-2-fluorophenyl]carbamimidothioate (CID 169364150) is methyl N-cyano-N'-[3-(difluoromethoxy)-2-fluorophenyl]carbamimidothioate.
What is the SMILES notation for methyl N-cyano-N'-[3-(difluoromethoxy)-2-fluorophenyl]carbamimidothioate?
The canonical SMILES for methyl N-cyano-N'-[3-(difluoromethoxy)-2-fluorophenyl]carbamimidothioate is CS/C(=N\c1cccc(OC(F)F)c1F)NC#N.
What is the InChIKey of methyl N-cyano-N'-[3-(difluoromethoxy)-2-fluorophenyl]carbamimidothioate?
The InChIKey is KHKJUYVAVYISLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F3N3OS/c1-18-10(15-5-14)16-6-3-2-4-7(8(6)11)17-9(12)13/h2-4,9H,1H3,(H,15,16).
What are the key properties of methyl N-cyano-N'-[3-(difluoromethoxy)-2-fluorophenyl]carbamimidothioate?
methyl N-cyano-N'-[3-(difluoromethoxy)-2-fluorophenyl]carbamimidothioate has a molecular weight of 275.26 g/mol, XLogP of 2.85, 3 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-(difluoromethoxy)-2-fluorophenyl]carbamimidothioate is sourced from PubChem (CID 169364150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).