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

C9H11ClF3N5S — CID 15945046

IUPAC1-(diaminomethylidene)-2-[4-(trifluoromethylsulfanyl)phenyl]guanidine;hydrochloride
SMILESCl.NC(N)=N/C(N)=N/c1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C9H10F3N5S.ClH/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);1H
InChIKeyQQSNDWJEVQKWPW-UHFFFAOYSA-N
MW313.74 g/mol
LogP1.94
Rot. Bonds2

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

1-(diaminomethylidene)-2-[4-(trifluoromethylsulfanyl)phenyl]guanidine;hydrochloride (PubChem CID 15945046) has the molecular formula C9H11ClF3N5S and a molecular weight of 313.74 g/mol. Its IUPAC name is 1-(diaminomethylidene)-2-[4-(trifluoromethylsulfanyl)phenyl]guanidine;hydrochloride.

Molecular Properties

Compound Name1-(diaminomethylidene)-2-[4-(trifluoromethylsulfanyl)phenyl]guanidine;hydrochloride
PubChem CID15945046
Molecular FormulaC9H11ClF3N5S
Molecular Weight313.74 g/mol
Exact Mass313.04
IUPAC Name1-(diaminomethylidene)-2-[4-(trifluoromethylsulfanyl)phenyl]guanidine;hydrochloride
SMILESCl.NC(N)=N/C(N)=N/c1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C9H10F3N5S.ClH/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);1H
InChIKeyQQSNDWJEVQKWPW-UHFFFAOYSA-N
XLogP1.94
TPSA102.78 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.74
LogP ≤ 51.94
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

4-((Trifluoromethyl)thio)aniline
CID 123054
1-(4-Phenylsulfanylphenyl)guanidine
CID 3012613
2-(4-Methylsulfanylphenyl)guanidine
CID 4404280
4-((Difluoromethyl)sulfanyl)aniline
CID 3689135
1-((Difluoromethyl)sulfanyl)-4-isothiocyanatobenzene
CID 2392400
2-[4-[4-(Diaminomethylideneamino)phenyl]sulfanylphenyl]guanidine
CID 271890
1-Isocyanato-4-[(trifluoromethyl)sulfanyl]benzene
CID 2733392
2-[4-[4-[[Amino-(hydroxyamino)methylidene]amino]phenyl]sulfanylphenyl]-1-hydroxyguanidine;hydrochloride
CID 71716951
1-(4-Ethylsulfanylphenyl)guanidine
CID 3012595
N-{4-[(trifluoromethyl)thio]phenyl}imidodicarbonimidic diamide
CID 4190840
Aniline, p-((1,1,2,2-tetrafluoroethyl)thio)-
CID 3013935
4-(Trifluoromethylthio)phenyl isothiocyanate
CID 4108070

Frequently Asked Questions

What is the IUPAC name of 1-(diaminomethylidene)-2-[4-(trifluoromethylsulfanyl)phenyl]guanidine;hydrochloride?
The IUPAC name of 1-(diaminomethylidene)-2-[4-(trifluoromethylsulfanyl)phenyl]guanidine;hydrochloride (CID 15945046) is 1-(diaminomethylidene)-2-[4-(trifluoromethylsulfanyl)phenyl]guanidine;hydrochloride.
What is the SMILES notation for 1-(diaminomethylidene)-2-[4-(trifluoromethylsulfanyl)phenyl]guanidine;hydrochloride?
The canonical SMILES for 1-(diaminomethylidene)-2-[4-(trifluoromethylsulfanyl)phenyl]guanidine;hydrochloride is Cl.NC(N)=N/C(N)=N/c1ccc(SC(F)(F)F)cc1.
What is the InChIKey of 1-(diaminomethylidene)-2-[4-(trifluoromethylsulfanyl)phenyl]guanidine;hydrochloride?
The InChIKey is QQSNDWJEVQKWPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F3N5S.ClH/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);1H.
What are the key properties of 1-(diaminomethylidene)-2-[4-(trifluoromethylsulfanyl)phenyl]guanidine;hydrochloride?
1-(diaminomethylidene)-2-[4-(trifluoromethylsulfanyl)phenyl]guanidine;hydrochloride has a molecular weight of 313.74 g/mol, XLogP of 1.94, 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;hydrochloride is sourced from PubChem (CID 15945046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).