methyl N-cyano-N'-[4-(2,3,4,5,6-pentafluorophenyl)sulfanylphenyl]carbamimidothioate

C15H8F5N3S2 — CID 169363848

IUPACmethyl N-cyano-N'-[4-(2,3,4,5,6-pentafluorophenyl)sulfanylphenyl]carbamimidothioate
SMILESCS/C(=N\c1ccc(Sc2c(F)c(F)c(F)c(F)c2F)cc1)NC#N
InChIInChI=1S/C15H8F5N3S2/c1-24-15(22-6-21)23-7-2-4-8(5-3-7)25-14-12(19)10(17)9(16)11(18)13(14)20/h2-5H,1H3,(H,22,23)
InChIKeyZANRCTFCBYIDCP-UHFFFAOYSA-N
MW389.37 g/mol
LogP4.95
Rot. Bonds3

About methyl N-cyano-N'-[4-(2,3,4,5,6-pentafluorophenyl)sulfanylphenyl]carbamimidothioate

methyl N-cyano-N'-[4-(2,3,4,5,6-pentafluorophenyl)sulfanylphenyl]carbamimidothioate (PubChem CID 169363848) has the molecular formula C15H8F5N3S2 and a molecular weight of 389.37 g/mol. Its IUPAC name is methyl N-cyano-N'-[4-(2,3,4,5,6-pentafluorophenyl)sulfanylphenyl]carbamimidothioate.

Molecular Properties

Compound Namemethyl N-cyano-N'-[4-(2,3,4,5,6-pentafluorophenyl)sulfanylphenyl]carbamimidothioate
PubChem CID169363848
Molecular FormulaC15H8F5N3S2
Molecular Weight389.37 g/mol
Exact Mass389.01
IUPAC Namemethyl N-cyano-N'-[4-(2,3,4,5,6-pentafluorophenyl)sulfanylphenyl]carbamimidothioate
SMILESCS/C(=N\c1ccc(Sc2c(F)c(F)c(F)c(F)c2F)cc1)NC#N
InChIInChI=1S/C15H8F5N3S2/c1-24-15(22-6-21)23-7-2-4-8(5-3-7)25-14-12(19)10(17)9(16)11(18)13(14)20/h2-5H,1H3,(H,22,23)
InChIKeyZANRCTFCBYIDCP-UHFFFAOYSA-N
XLogP4.95
TPSA48.18 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.37
LogP ≤ 54.95
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': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

methyl N-cyano-N'-[4-(4-cyanophenyl)sulfanyl-3,5-dimethylphenyl]carbamimidothioate
CID 129016065
4-[[(cyanoamino)-methylsulfanylmethylidene]amino]benzenesulfinic acid
CID 169363188
methyl N-cyano-N'-(3,4-dimethylphenyl)carbamimidothioate
CID 3495063
methyl N-cyano-N'-(3-methyl-4-phenylsulfanylphenyl)carbamimidothioate
CID 129016016
methyl N-cyano-N'-(3,4-dibromophenyl)carbamimidothioate
CID 169360433
methyl N-cyano-N'-[4-(4-hydroxybenzoyl)phenyl]carbamimidothioate
CID 169362561
methyl N-cyano-N'-[4-(1-hydroxy-2-methylpropan-2-yl)phenyl]carbamimidothioate
CID 169361503
methyl N-cyano-N'-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]carbamimidothioate
CID 169364197
methyl N'-[4-(azepan-1-yl)-3-fluorophenyl]-N-cyanocarbamimidothioate
CID 169361999
methyl N-cyano-N'-[4-(2-methylphenyl)phenyl]carbamimidothioate
CID 169361473
methyl N-cyano-N'-(3,4,5-trimethylphenyl)carbamimidothioate
CID 129132031
methyl N-cyano-N'-(2,6-difluoro-4-hydroxyphenyl)carbamimidothioate
CID 169363862

Frequently Asked Questions

What is the IUPAC name of methyl N-cyano-N'-[4-(2,3,4,5,6-pentafluorophenyl)sulfanylphenyl]carbamimidothioate?
The IUPAC name of methyl N-cyano-N'-[4-(2,3,4,5,6-pentafluorophenyl)sulfanylphenyl]carbamimidothioate (CID 169363848) is methyl N-cyano-N'-[4-(2,3,4,5,6-pentafluorophenyl)sulfanylphenyl]carbamimidothioate.
What is the SMILES notation for methyl N-cyano-N'-[4-(2,3,4,5,6-pentafluorophenyl)sulfanylphenyl]carbamimidothioate?
The canonical SMILES for methyl N-cyano-N'-[4-(2,3,4,5,6-pentafluorophenyl)sulfanylphenyl]carbamimidothioate is CS/C(=N\c1ccc(Sc2c(F)c(F)c(F)c(F)c2F)cc1)NC#N.
What is the InChIKey of methyl N-cyano-N'-[4-(2,3,4,5,6-pentafluorophenyl)sulfanylphenyl]carbamimidothioate?
The InChIKey is ZANRCTFCBYIDCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8F5N3S2/c1-24-15(22-6-21)23-7-2-4-8(5-3-7)25-14-12(19)10(17)9(16)11(18)13(14)20/h2-5H,1H3,(H,22,23).
What are the key properties of methyl N-cyano-N'-[4-(2,3,4,5,6-pentafluorophenyl)sulfanylphenyl]carbamimidothioate?
methyl N-cyano-N'-[4-(2,3,4,5,6-pentafluorophenyl)sulfanylphenyl]carbamimidothioate has a molecular weight of 389.37 g/mol, XLogP of 4.95, 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'-[4-(2,3,4,5,6-pentafluorophenyl)sulfanylphenyl]carbamimidothioate is sourced from PubChem (CID 169363848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).