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

C11H14N6O2S — CID 168604389

IUPAC2-[4-(2-cyanoethylsulfonyl)phenyl]-1-(diaminomethylidene)guanidine
SMILESN#CCCS(=O)(=O)c1ccc(/N=C(\N)N=C(N)N)cc1
InChIInChI=1S/C11H14N6O2S/c12-6-1-7-20(18,19)9-4-2-8(3-5-9)16-11(15)17-10(13)14/h2-5H,1,7H2,(H6,13,14,15,16,17)
InChIKeyHUZKYHSNLFQWQI-UHFFFAOYSA-N
MW294.34 g/mol
LogP-0.41
Rot. Bonds4

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

2-[4-(2-cyanoethylsulfonyl)phenyl]-1-(diaminomethylidene)guanidine (PubChem CID 168604389) has the molecular formula C11H14N6O2S and a molecular weight of 294.34 g/mol. Its IUPAC name is 2-[4-(2-cyanoethylsulfonyl)phenyl]-1-(diaminomethylidene)guanidine.

Molecular Properties

Compound Name2-[4-(2-cyanoethylsulfonyl)phenyl]-1-(diaminomethylidene)guanidine
PubChem CID168604389
Molecular FormulaC11H14N6O2S
Molecular Weight294.34 g/mol
Exact Mass294.09
IUPAC Name2-[4-(2-cyanoethylsulfonyl)phenyl]-1-(diaminomethylidene)guanidine
SMILESN#CCCS(=O)(=O)c1ccc(/N=C(\N)N=C(N)N)cc1
InChIInChI=1S/C11H14N6O2S/c12-6-1-7-20(18,19)9-4-2-8(3-5-9)16-11(15)17-10(13)14/h2-5H,1,7H2,(H6,13,14,15,16,17)
InChIKeyHUZKYHSNLFQWQI-UHFFFAOYSA-N
XLogP-0.41
TPSA160.71 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.34
LogP ≤ 5-0.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

3-(4-fluorophenyl)sulfonylpropanenitrile
CID 4739600
2-amino-3-[4-(2-cyanoethylsulfonyl)phenyl]propanoic acid
CID 164579893
2-(4-bromophenyl)-1-(diaminomethylidene)guanidine
CID 29665
3-(4-amino-3-chlorophenyl)sulfonylpropanenitrile
CID 154164908
2-[4-(2-cyanoethylsulfonyl)-N-methylanilino]acetic acid
CID 18972356
1-(diaminomethylidene)-2-[4-[(4-methoxyphenyl)sulfamoyl]phenyl]guanidine
CID 168602860
ethyl 4-[4-[[amino-(diaminomethylideneamino)methylidene]amino]phenyl]sulfonylpiperazine-1-carboxylate
CID 168604390
1-(diaminomethylidene)-2-[4-[(2,4-dimethylphenyl)sulfamoyl]phenyl]guanidine
CID 168603239
4-(4-bromophenyl)sulfonylbutanenitrile
CID 64690379
1-(diaminomethylidene)-2-(4-ethoxyphenyl)guanidine
CID 29671
2-[3-(cyanomethoxy)phenyl]-1-(diaminomethylidene)guanidine
CID 168604167
4-[[amino-(diaminomethylideneamino)methylidene]amino]-N,N-di(propan-2-yl)benzamide
CID 24834253

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-cyanoethylsulfonyl)phenyl]-1-(diaminomethylidene)guanidine?
The IUPAC name of 2-[4-(2-cyanoethylsulfonyl)phenyl]-1-(diaminomethylidene)guanidine (CID 168604389) is 2-[4-(2-cyanoethylsulfonyl)phenyl]-1-(diaminomethylidene)guanidine.
What is the SMILES notation for 2-[4-(2-cyanoethylsulfonyl)phenyl]-1-(diaminomethylidene)guanidine?
The canonical SMILES for 2-[4-(2-cyanoethylsulfonyl)phenyl]-1-(diaminomethylidene)guanidine is N#CCCS(=O)(=O)c1ccc(/N=C(\N)N=C(N)N)cc1.
What is the InChIKey of 2-[4-(2-cyanoethylsulfonyl)phenyl]-1-(diaminomethylidene)guanidine?
The InChIKey is HUZKYHSNLFQWQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N6O2S/c12-6-1-7-20(18,19)9-4-2-8(3-5-9)16-11(15)17-10(13)14/h2-5H,1,7H2,(H6,13,14,15,16,17).
What are the key properties of 2-[4-(2-cyanoethylsulfonyl)phenyl]-1-(diaminomethylidene)guanidine?
2-[4-(2-cyanoethylsulfonyl)phenyl]-1-(diaminomethylidene)guanidine has a molecular weight of 294.34 g/mol, XLogP of -0.41, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-cyanoethylsulfonyl)phenyl]-1-(diaminomethylidene)guanidine is sourced from PubChem (CID 168604389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).