1-(diaminomethylidene)-2-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]guanidine

C10H12F3N5O2S — CID 168604054

IUPAC1-(diaminomethylidene)-2-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]guanidine
SMILESCS(=O)(=O)c1ccc(/N=C(\N)N=C(N)N)cc1C(F)(F)F
InChIInChI=1S/C10H12F3N5O2S/c1-21(19,20)7-3-2-5(4-6(7)10(11,12)13)17-9(16)18-8(14)15/h2-4H,1H3,(H6,14,15,16,17,18)
InChIKeyPSWCIGBYRLSTMY-UHFFFAOYSA-N
MW323.30 g/mol
LogP0.33
Rot. Bonds2

About 1-(diaminomethylidene)-2-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]guanidine

1-(diaminomethylidene)-2-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]guanidine (PubChem CID 168604054) has the molecular formula C10H12F3N5O2S and a molecular weight of 323.30 g/mol. Its IUPAC name is 1-(diaminomethylidene)-2-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]guanidine.

Molecular Properties

Compound Name1-(diaminomethylidene)-2-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]guanidine
PubChem CID168604054
Molecular FormulaC10H12F3N5O2S
Molecular Weight323.30 g/mol
Exact Mass323.07
IUPAC Name1-(diaminomethylidene)-2-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]guanidine
SMILESCS(=O)(=O)c1ccc(/N=C(\N)N=C(N)N)cc1C(F)(F)F
InChIInChI=1S/C10H12F3N5O2S/c1-21(19,20)7-3-2-5(4-6(7)10(11,12)13)17-9(16)18-8(14)15/h2-4H,1H3,(H6,14,15,16,17,18)
InChIKeyPSWCIGBYRLSTMY-UHFFFAOYSA-N
XLogP0.33
TPSA136.92 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.30
LogP ≤ 50.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-isocyanato-1-methylsulfonyl-2-(trifluoromethyl)benzene
CID 169354203
1-(diaminomethylidene)-2-[2-oxo-4-(trifluoromethyl)chromen-7-yl]guanidine
CID 168601785
1-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]propan-2-one
CID 67391018
1-(diaminomethylidene)-2-[5-methyl-2-(trifluoromethyl)phenyl]guanidine
CID 168602213
3-[[amino-(diaminomethylideneamino)methylidene]amino]-5-methylsulfonylbenzoic acid
CID 168603146
N'-[N'-[4-fluoro-3-(trifluoromethyl)phenyl]carbamimidoyl]-3,5-dimethylpiperidine-1-carboximidamide;hydrochloride
CID 162307887
N-[4-[[amino-(diaminomethylideneamino)methylidene]amino]-2-fluorophenyl]acetamide
CID 168602665
1-(diaminomethylidene)-2-[4-(trifluoromethylsulfanyl)phenyl]guanidine
CID 4190840
2-[4-bromo-2-(trifluoromethyl)phenyl]-1-(diaminomethylidene)guanidine
CID 168605723
tert-butyl N-[5-[[amino-(diaminomethylideneamino)methylidene]amino]-2-fluorophenyl]carbamate
CID 168603396
4-(benzenesulfonyl)-N-(diaminomethylidene)-2-methyl-5-(trifluoromethyl)benzamide
CID 18927419
1-(diaminomethylidene)-2-[4-(1-hydroxyethyl)phenyl]guanidine
CID 168601889

Frequently Asked Questions

What is the IUPAC name of 1-(diaminomethylidene)-2-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]guanidine?
The IUPAC name of 1-(diaminomethylidene)-2-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]guanidine (CID 168604054) is 1-(diaminomethylidene)-2-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]guanidine.
What is the SMILES notation for 1-(diaminomethylidene)-2-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]guanidine?
The canonical SMILES for 1-(diaminomethylidene)-2-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]guanidine is CS(=O)(=O)c1ccc(/N=C(\N)N=C(N)N)cc1C(F)(F)F.
What is the InChIKey of 1-(diaminomethylidene)-2-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]guanidine?
The InChIKey is PSWCIGBYRLSTMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F3N5O2S/c1-21(19,20)7-3-2-5(4-6(7)10(11,12)13)17-9(16)18-8(14)15/h2-4H,1H3,(H6,14,15,16,17,18).
What are the key properties of 1-(diaminomethylidene)-2-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]guanidine?
1-(diaminomethylidene)-2-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]guanidine has a molecular weight of 323.30 g/mol, XLogP of 0.33, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(diaminomethylidene)-2-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]guanidine is sourced from PubChem (CID 168604054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).