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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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).