methyl N-cyano-N'-(4-cyano-2,5-difluorophenyl)carbamimidothioate

C10H6F2N4S — CID 169360491

IUPACmethyl N-cyano-N'-(4-cyano-2,5-difluorophenyl)carbamimidothioate
SMILESCS/C(=N\c1cc(F)c(C#N)cc1F)NC#N
InChIInChI=1S/C10H6F2N4S/c1-17-10(15-5-14)16-9-3-7(11)6(4-13)2-8(9)12/h2-3H,1H3,(H,15,16)
InChIKeyNHNHFQAWPISHSN-UHFFFAOYSA-N
MW252.25 g/mol
LogP2.26
Rot. Bonds1

About methyl N-cyano-N'-(4-cyano-2,5-difluorophenyl)carbamimidothioate

methyl N-cyano-N'-(4-cyano-2,5-difluorophenyl)carbamimidothioate (PubChem CID 169360491) has the molecular formula C10H6F2N4S and a molecular weight of 252.25 g/mol. Its IUPAC name is methyl N-cyano-N'-(4-cyano-2,5-difluorophenyl)carbamimidothioate.

Molecular Properties

Compound Namemethyl N-cyano-N'-(4-cyano-2,5-difluorophenyl)carbamimidothioate
PubChem CID169360491
Molecular FormulaC10H6F2N4S
Molecular Weight252.25 g/mol
Exact Mass252.03
IUPAC Namemethyl N-cyano-N'-(4-cyano-2,5-difluorophenyl)carbamimidothioate
SMILESCS/C(=N\c1cc(F)c(C#N)cc1F)NC#N
InChIInChI=1S/C10H6F2N4S/c1-17-10(15-5-14)16-9-3-7(11)6(4-13)2-8(9)12/h2-3H,1H3,(H,15,16)
InChIKeyNHNHFQAWPISHSN-UHFFFAOYSA-N
XLogP2.26
TPSA71.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.25
LogP ≤ 52.26
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'-(4-cyano-5-fluoro-2-iodophenyl)carbamimidothioate
CID 169362833
methyl N-cyano-N'-[2-fluoro-5-methyl-4-(trifluoromethyl)phenyl]carbamimidothioate
CID 169362061
2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-4,5-difluorobenzoic acid
CID 169360263
methyl N-cyano-N'-(5-fluoro-4-methyl-2-sulfanylphenyl)carbamimidothioate
CID 169362176
methyl N'-[4-(4-chlorophenyl)-2-cyanophenyl]-N-cyanocarbamimidothioate
CID 169364495
methyl N-cyano-N'-[2-fluoro-4-(trifluoromethylsulfanyl)phenyl]carbamimidothioate
CID 169364190
methyl N-cyano-N'-(2,6-difluoro-4-hydroxyphenyl)carbamimidothioate
CID 169363862
methyl N-cyano-N'-[4-(dimethoxymethyl)-2-fluorophenyl]carbamimidothioate
CID 169364758
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-cyano-N'-[2-fluoro-5-(propanoylamino)phenyl]carbamimidothioate
CID 169362520
[2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-5-fluorophenyl]boronic acid
CID 169363934

Frequently Asked Questions

What is the IUPAC name of methyl N-cyano-N'-(4-cyano-2,5-difluorophenyl)carbamimidothioate?
The IUPAC name of methyl N-cyano-N'-(4-cyano-2,5-difluorophenyl)carbamimidothioate (CID 169360491) is methyl N-cyano-N'-(4-cyano-2,5-difluorophenyl)carbamimidothioate.
What is the SMILES notation for methyl N-cyano-N'-(4-cyano-2,5-difluorophenyl)carbamimidothioate?
The canonical SMILES for methyl N-cyano-N'-(4-cyano-2,5-difluorophenyl)carbamimidothioate is CS/C(=N\c1cc(F)c(C#N)cc1F)NC#N.
What is the InChIKey of methyl N-cyano-N'-(4-cyano-2,5-difluorophenyl)carbamimidothioate?
The InChIKey is NHNHFQAWPISHSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6F2N4S/c1-17-10(15-5-14)16-9-3-7(11)6(4-13)2-8(9)12/h2-3H,1H3,(H,15,16).
What are the key properties of methyl N-cyano-N'-(4-cyano-2,5-difluorophenyl)carbamimidothioate?
methyl N-cyano-N'-(4-cyano-2,5-difluorophenyl)carbamimidothioate has a molecular weight of 252.25 g/mol, XLogP of 2.26, 1 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-cyano-2,5-difluorophenyl)carbamimidothioate is sourced from PubChem (CID 169360491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).