methyl N-cyano-N'-[2-methoxy-4-(trifluoromethoxy)phenyl]carbamimidothioate

C11H10F3N3O2S — CID 169361604

IUPACmethyl N-cyano-N'-[2-methoxy-4-(trifluoromethoxy)phenyl]carbamimidothioate
SMILESCOc1cc(OC(F)(F)F)ccc1/N=C(/NC#N)SC
InChIInChI=1S/C11H10F3N3O2S/c1-18-9-5-7(19-11(12,13)14)3-4-8(9)17-10(20-2)16-6-15/h3-5H,1-2H3,(H,16,17)
InChIKeyCTGDAIXQNCIXFB-UHFFFAOYSA-N
MW305.28 g/mol
LogP3.01
Rot. Bonds3

About methyl N-cyano-N'-[2-methoxy-4-(trifluoromethoxy)phenyl]carbamimidothioate

methyl N-cyano-N'-[2-methoxy-4-(trifluoromethoxy)phenyl]carbamimidothioate (PubChem CID 169361604) has the molecular formula C11H10F3N3O2S and a molecular weight of 305.28 g/mol. Its IUPAC name is methyl N-cyano-N'-[2-methoxy-4-(trifluoromethoxy)phenyl]carbamimidothioate.

Molecular Properties

Compound Namemethyl N-cyano-N'-[2-methoxy-4-(trifluoromethoxy)phenyl]carbamimidothioate
PubChem CID169361604
Molecular FormulaC11H10F3N3O2S
Molecular Weight305.28 g/mol
Exact Mass305.04
IUPAC Namemethyl N-cyano-N'-[2-methoxy-4-(trifluoromethoxy)phenyl]carbamimidothioate
SMILESCOc1cc(OC(F)(F)F)ccc1/N=C(/NC#N)SC
InChIInChI=1S/C11H10F3N3O2S/c1-18-9-5-7(19-11(12,13)14)3-4-8(9)17-10(20-2)16-6-15/h3-5H,1-2H3,(H,16,17)
InChIKeyCTGDAIXQNCIXFB-UHFFFAOYSA-N
XLogP3.01
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.28
LogP ≤ 53.01
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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Related Compounds

methyl N'-[2-chloro-4-(trifluoromethoxy)phenyl]-N-cyanocarbamimidothioate
CID 169360499
methyl N-cyano-N'-[2-[4-(trifluoromethoxy)phenyl]phenyl]carbamimidothioate
CID 169363360
methyl N-cyano-N'-(3-fluoro-2,4-dimethoxyphenyl)carbamimidothioate
CID 169360531
methyl N'-[2-bromo-6-methyl-4-(trifluoromethoxy)phenyl]-N-cyanocarbamimidothioate
CID 169363723
methyl N-cyano-N'-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]carbamimidothioate
CID 169362629
methyl N-cyano-N'-(3,4-difluoro-2-methoxyphenyl)carbamimidothioate
CID 169361785
methyl N-cyano-N'-[2-fluoro-4-(trifluoromethylsulfanyl)phenyl]carbamimidothioate
CID 169364190
2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-4,5-dimethoxybenzoic acid
CID 169364501
methyl N'-(2-bromo-5-chloro-4-methoxyphenyl)-N-cyanocarbamimidothioate
CID 169363724
methyl N'-[5-bromo-4-fluoro-2-hydroxy-3-(trifluoromethoxy)phenyl]-N-cyanocarbamimidothioate
CID 169364087
methyl N-cyano-N'-(5-methoxy-2-nitrophenyl)carbamimidothioate
CID 169360349
methyl N-cyano-N'-[4-(dimethoxymethyl)-2-fluorophenyl]carbamimidothioate
CID 169364758

Frequently Asked Questions

What is the IUPAC name of methyl N-cyano-N'-[2-methoxy-4-(trifluoromethoxy)phenyl]carbamimidothioate?
The IUPAC name of methyl N-cyano-N'-[2-methoxy-4-(trifluoromethoxy)phenyl]carbamimidothioate (CID 169361604) is methyl N-cyano-N'-[2-methoxy-4-(trifluoromethoxy)phenyl]carbamimidothioate.
What is the SMILES notation for methyl N-cyano-N'-[2-methoxy-4-(trifluoromethoxy)phenyl]carbamimidothioate?
The canonical SMILES for methyl N-cyano-N'-[2-methoxy-4-(trifluoromethoxy)phenyl]carbamimidothioate is COc1cc(OC(F)(F)F)ccc1/N=C(/NC#N)SC.
What is the InChIKey of methyl N-cyano-N'-[2-methoxy-4-(trifluoromethoxy)phenyl]carbamimidothioate?
The InChIKey is CTGDAIXQNCIXFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F3N3O2S/c1-18-9-5-7(19-11(12,13)14)3-4-8(9)17-10(20-2)16-6-15/h3-5H,1-2H3,(H,16,17).
What are the key properties of methyl N-cyano-N'-[2-methoxy-4-(trifluoromethoxy)phenyl]carbamimidothioate?
methyl N-cyano-N'-[2-methoxy-4-(trifluoromethoxy)phenyl]carbamimidothioate has a molecular weight of 305.28 g/mol, XLogP of 3.01, 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'-[2-methoxy-4-(trifluoromethoxy)phenyl]carbamimidothioate is sourced from PubChem (CID 169361604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).