2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-4,5-difluorobenzoic acid

C10H7F2N3O2S — CID 169360263

IUPAC2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-4,5-difluorobenzoic acid
SMILESCS/C(=N\c1cc(F)c(F)cc1C(=O)O)NC#N
InChIInChI=1S/C10H7F2N3O2S/c1-18-10(14-4-13)15-8-3-7(12)6(11)2-5(8)9(16)17/h2-3H,1H3,(H,14,15)(H,16,17)
InChIKeyRVFDJEGPHXCRCG-UHFFFAOYSA-N
MW271.25 g/mol
LogP2.08
Rot. Bonds2

About 2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-4,5-difluorobenzoic acid

2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-4,5-difluorobenzoic acid (PubChem CID 169360263) has the molecular formula C10H7F2N3O2S and a molecular weight of 271.25 g/mol. Its IUPAC name is 2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-4,5-difluorobenzoic acid.

Molecular Properties

Compound Name2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-4,5-difluorobenzoic acid
PubChem CID169360263
Molecular FormulaC10H7F2N3O2S
Molecular Weight271.25 g/mol
Exact Mass271.02
IUPAC Name2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-4,5-difluorobenzoic acid
SMILESCS/C(=N\c1cc(F)c(F)cc1C(=O)O)NC#N
InChIInChI=1S/C10H7F2N3O2S/c1-18-10(14-4-13)15-8-3-7(12)6(11)2-5(8)9(16)17/h2-3H,1H3,(H,14,15)(H,16,17)
InChIKeyRVFDJEGPHXCRCG-UHFFFAOYSA-N
XLogP2.08
TPSA85.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.25
LogP ≤ 52.08
H-Bond Donors ≤ 52
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

2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-4,5-dimethoxybenzoic acid
CID 169364501
4-chloro-2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-5-methylbenzoic acid
CID 169364355
2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-5-hydroxybenzoic acid
CID 169364808
methyl 2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-4-fluoro-5-methylbenzoate
CID 169363923
methyl N-cyano-N'-(4-cyano-2,5-difluorophenyl)carbamimidothioate
CID 169360491
3-[[(cyanoamino)-methylsulfanylmethylidene]amino]-2-(methylamino)benzoic acid
CID 169363895
methyl N-cyano-N'-(5-fluoro-4-methyl-2-sulfanylphenyl)carbamimidothioate
CID 169362176
methyl N-cyano-N'-(4-cyano-5-fluoro-2-iodophenyl)carbamimidothioate
CID 169362833
[2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-5-fluorophenyl]boronic acid
CID 169363934
methyl 6-[[(cyanoamino)-methylsulfanylmethylidene]amino]-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 169362653
2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-5-iodo-3-methylbenzoic acid
CID 169361906
5-chloro-2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-3-methylbenzoic acid
CID 169364522

Frequently Asked Questions

What is the IUPAC name of 2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-4,5-difluorobenzoic acid?
The IUPAC name of 2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-4,5-difluorobenzoic acid (CID 169360263) is 2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-4,5-difluorobenzoic acid.
What is the SMILES notation for 2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-4,5-difluorobenzoic acid?
The canonical SMILES for 2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-4,5-difluorobenzoic acid is CS/C(=N\c1cc(F)c(F)cc1C(=O)O)NC#N.
What is the InChIKey of 2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-4,5-difluorobenzoic acid?
The InChIKey is RVFDJEGPHXCRCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7F2N3O2S/c1-18-10(14-4-13)15-8-3-7(12)6(11)2-5(8)9(16)17/h2-3H,1H3,(H,14,15)(H,16,17).
What are the key properties of 2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-4,5-difluorobenzoic acid?
2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-4,5-difluorobenzoic acid has a molecular weight of 271.25 g/mol, XLogP of 2.08, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-4,5-difluorobenzoic acid is sourced from PubChem (CID 169360263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).