1-(diaminomethylidene)-2-[4-(trifluoromethylsulfanyl)phenyl]guanidine

C9H10F3N5S — CID 4190840

IUPAC1-(diaminomethylidene)-2-[4-(trifluoromethylsulfanyl)phenyl]guanidine
SMILESNC(N)=N/C(N)=N/c1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C9H10F3N5S/c10-9(11,12)18-6-3-1-5(2-4-6)16-8(15)17-7(13)14/h1-4H,(H6,13,14,15,16,17)
InChIKeyKGRIPZFHDNRQGN-UHFFFAOYSA-N
MW277.28 g/mol
LogP1.52
Rot. Bonds2

About 1-(diaminomethylidene)-2-[4-(trifluoromethylsulfanyl)phenyl]guanidine

1-(diaminomethylidene)-2-[4-(trifluoromethylsulfanyl)phenyl]guanidine (PubChem CID 4190840) has the molecular formula C9H10F3N5S and a molecular weight of 277.28 g/mol. Its IUPAC name is 1-(diaminomethylidene)-2-[4-(trifluoromethylsulfanyl)phenyl]guanidine.

Molecular Properties

Compound Name1-(diaminomethylidene)-2-[4-(trifluoromethylsulfanyl)phenyl]guanidine
PubChem CID4190840
Molecular FormulaC9H10F3N5S
Molecular Weight277.28 g/mol
Exact Mass277.06
IUPAC Name1-(diaminomethylidene)-2-[4-(trifluoromethylsulfanyl)phenyl]guanidine
SMILESNC(N)=N/C(N)=N/c1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C9H10F3N5S/c10-9(11,12)18-6-3-1-5(2-4-6)16-8(15)17-7(13)14/h1-4H,(H6,13,14,15,16,17)
InChIKeyKGRIPZFHDNRQGN-UHFFFAOYSA-N
XLogP1.52
TPSA102.78 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.28
LogP ≤ 51.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-(diaminomethylidene)-2-[4-(difluoromethylsulfanyl)phenyl]guanidine chloride
CID 21178055
2-(4-bromophenyl)-1-(diaminomethylidene)guanidine
CID 29665
acetic acid;3,3-difluoro-N'-[N'-[4-(trifluoromethylsulfanyl)phenyl]carbamimidoyl]pyrrolidine-1-carboximidamide
CID 162315871
1-(diaminomethylidene)-2-[4-(2,2,2-trifluoroethoxymethyl)phenyl]guanidine
CID 168604353
bis(2-(4-chlorophenyl)-1-(diaminomethylidene)guanidine);cyclohexane
CID 70021727
2-[[4-(trifluoromethylsulfanyl)phenyl]methylideneamino]guanidine
CID 76874392
1-(diaminomethylidene)-2-[4-(2-methylbutan-2-yl)phenyl]guanidine
CID 54118391
1-(diaminomethylidene)-2-[4-(1-hydroxyethyl)phenyl]guanidine
CID 168601889
4-(trifluoromethylsulfanyl)aniline;hydrochloride
CID 71758701
1-(diaminomethylidene)-2-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]guanidine
CID 168604054
1-(diaminomethylidene)-2-[4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]guanidine
CID 168606004
1-(diaminomethylidene)-2-[4-(2-pyridin-4-ylethenyl)phenyl]guanidine
CID 168603584

Frequently Asked Questions

What is the IUPAC name of 1-(diaminomethylidene)-2-[4-(trifluoromethylsulfanyl)phenyl]guanidine?
The IUPAC name of 1-(diaminomethylidene)-2-[4-(trifluoromethylsulfanyl)phenyl]guanidine (CID 4190840) is 1-(diaminomethylidene)-2-[4-(trifluoromethylsulfanyl)phenyl]guanidine.
What is the SMILES notation for 1-(diaminomethylidene)-2-[4-(trifluoromethylsulfanyl)phenyl]guanidine?
The canonical SMILES for 1-(diaminomethylidene)-2-[4-(trifluoromethylsulfanyl)phenyl]guanidine is NC(N)=N/C(N)=N/c1ccc(SC(F)(F)F)cc1.
What is the InChIKey of 1-(diaminomethylidene)-2-[4-(trifluoromethylsulfanyl)phenyl]guanidine?
The InChIKey is KGRIPZFHDNRQGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F3N5S/c10-9(11,12)18-6-3-1-5(2-4-6)16-8(15)17-7(13)14/h1-4H,(H6,13,14,15,16,17).
What are the key properties of 1-(diaminomethylidene)-2-[4-(trifluoromethylsulfanyl)phenyl]guanidine?
1-(diaminomethylidene)-2-[4-(trifluoromethylsulfanyl)phenyl]guanidine has a molecular weight of 277.28 g/mol, XLogP of 1.52, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(diaminomethylidene)-2-[4-(trifluoromethylsulfanyl)phenyl]guanidine is sourced from PubChem (CID 4190840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).