1,1-dimethyl-2-[(E)-N'-(2-nitrophenyl)sulfonylcarbamimidoyl]guanidine

C10H14N6O4S — CID 118714594

IUPAC1,1-dimethyl-2-[(E)-N'-(2-nitrophenyl)sulfonylcarbamimidoyl]guanidine
SMILESCN(C)/C(N)=N/C(N)=N/S(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C10H14N6O4S/c1-15(2)10(12)13-9(11)14-21(19,20)8-6-4-3-5-7(8)16(17)18/h3-6H,1-2H3,(H4,11,12,13,14)
InChIKeyPLYFXNAUYQEYAB-UHFFFAOYSA-N
MW314.33 g/mol
LogP-0.53
Rot. Bonds3

About 1,1-dimethyl-2-[(E)-N'-(2-nitrophenyl)sulfonylcarbamimidoyl]guanidine

1,1-dimethyl-2-[(E)-N'-(2-nitrophenyl)sulfonylcarbamimidoyl]guanidine (PubChem CID 118714594) has the molecular formula C10H14N6O4S and a molecular weight of 314.33 g/mol. Its IUPAC name is 1,1-dimethyl-2-[(E)-N'-(2-nitrophenyl)sulfonylcarbamimidoyl]guanidine.

Molecular Properties

Compound Name1,1-dimethyl-2-[(E)-N'-(2-nitrophenyl)sulfonylcarbamimidoyl]guanidine
PubChem CID118714594
Molecular FormulaC10H14N6O4S
Molecular Weight314.33 g/mol
Exact Mass314.08
IUPAC Name1,1-dimethyl-2-[(E)-N'-(2-nitrophenyl)sulfonylcarbamimidoyl]guanidine
SMILESCN(C)/C(N)=N/C(N)=N/S(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C10H14N6O4S/c1-15(2)10(12)13-9(11)14-21(19,20)8-6-4-3-5-7(8)16(17)18/h3-6H,1-2H3,(H4,11,12,13,14)
InChIKeyPLYFXNAUYQEYAB-UHFFFAOYSA-N
XLogP-0.53
TPSA157.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.33
LogP ≤ 5-0.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1-dimethyl-2-[(E)-N'-(2-nitrophenyl)sulfonylcarbamimidoyl]guanidine?
The IUPAC name of 1,1-dimethyl-2-[(E)-N'-(2-nitrophenyl)sulfonylcarbamimidoyl]guanidine (CID 118714594) is 1,1-dimethyl-2-[(E)-N'-(2-nitrophenyl)sulfonylcarbamimidoyl]guanidine.
What is the SMILES notation for 1,1-dimethyl-2-[(E)-N'-(2-nitrophenyl)sulfonylcarbamimidoyl]guanidine?
The canonical SMILES for 1,1-dimethyl-2-[(E)-N'-(2-nitrophenyl)sulfonylcarbamimidoyl]guanidine is CN(C)/C(N)=N/C(N)=N/S(=O)(=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of 1,1-dimethyl-2-[(E)-N'-(2-nitrophenyl)sulfonylcarbamimidoyl]guanidine?
The InChIKey is PLYFXNAUYQEYAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N6O4S/c1-15(2)10(12)13-9(11)14-21(19,20)8-6-4-3-5-7(8)16(17)18/h3-6H,1-2H3,(H4,11,12,13,14).
What are the key properties of 1,1-dimethyl-2-[(E)-N'-(2-nitrophenyl)sulfonylcarbamimidoyl]guanidine?
1,1-dimethyl-2-[(E)-N'-(2-nitrophenyl)sulfonylcarbamimidoyl]guanidine has a molecular weight of 314.33 g/mol, XLogP of -0.53, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dimethyl-2-[(E)-N'-(2-nitrophenyl)sulfonylcarbamimidoyl]guanidine is sourced from PubChem (CID 118714594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).