2-[1-[1-(benzenesulfonyl)-5-cyanoindol-3-yl]ethylideneamino]guanidine

C18H16N6O2S — CID 85134514

IUPAC2-[1-[1-(benzenesulfonyl)-5-cyanoindol-3-yl]ethylideneamino]guanidine
SMILESCC(=NN=C(N)N)c1cn(S(=O)(=O)c2ccccc2)c2ccc(C#N)cc12
InChIInChI=1S/C18H16N6O2S/c1-12(22-23-18(20)21)16-11-24(17-8-7-13(10-19)9-15(16)17)27(25,26)14-5-3-2-4-6-14/h2-9,11H,1H3,(H4,20,21,23)
InChIKeySVLNTUAXEASZSH-UHFFFAOYSA-N
MW380.43 g/mol
LogP1.75
Rot. Bonds4

About 2-[1-[1-(benzenesulfonyl)-5-cyanoindol-3-yl]ethylideneamino]guanidine

2-[1-[1-(benzenesulfonyl)-5-cyanoindol-3-yl]ethylideneamino]guanidine (PubChem CID 85134514) has the molecular formula C18H16N6O2S and a molecular weight of 380.43 g/mol. Its IUPAC name is 2-[1-[1-(benzenesulfonyl)-5-cyanoindol-3-yl]ethylideneamino]guanidine.

Molecular Properties

Compound Name2-[1-[1-(benzenesulfonyl)-5-cyanoindol-3-yl]ethylideneamino]guanidine
PubChem CID85134514
Molecular FormulaC18H16N6O2S
Molecular Weight380.43 g/mol
Exact Mass380.11
IUPAC Name2-[1-[1-(benzenesulfonyl)-5-cyanoindol-3-yl]ethylideneamino]guanidine
SMILESCC(=NN=C(N)N)c1cn(S(=O)(=O)c2ccccc2)c2ccc(C#N)cc12
InChIInChI=1S/C18H16N6O2S/c1-12(22-23-18(20)21)16-11-24(17-8-7-13(10-19)9-15(16)17)27(25,26)14-5-3-2-4-6-14/h2-9,11H,1H3,(H4,20,21,23)
InChIKeySVLNTUAXEASZSH-UHFFFAOYSA-N
XLogP1.75
TPSA139.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.43
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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 2-[1-[1-(benzenesulfonyl)-5-cyanoindol-3-yl]ethylideneamino]guanidine?
The IUPAC name of 2-[1-[1-(benzenesulfonyl)-5-cyanoindol-3-yl]ethylideneamino]guanidine (CID 85134514) is 2-[1-[1-(benzenesulfonyl)-5-cyanoindol-3-yl]ethylideneamino]guanidine.
What is the SMILES notation for 2-[1-[1-(benzenesulfonyl)-5-cyanoindol-3-yl]ethylideneamino]guanidine?
The canonical SMILES for 2-[1-[1-(benzenesulfonyl)-5-cyanoindol-3-yl]ethylideneamino]guanidine is CC(=NN=C(N)N)c1cn(S(=O)(=O)c2ccccc2)c2ccc(C#N)cc12.
What is the InChIKey of 2-[1-[1-(benzenesulfonyl)-5-cyanoindol-3-yl]ethylideneamino]guanidine?
The InChIKey is SVLNTUAXEASZSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N6O2S/c1-12(22-23-18(20)21)16-11-24(17-8-7-13(10-19)9-15(16)17)27(25,26)14-5-3-2-4-6-14/h2-9,11H,1H3,(H4,20,21,23).
What are the key properties of 2-[1-[1-(benzenesulfonyl)-5-cyanoindol-3-yl]ethylideneamino]guanidine?
2-[1-[1-(benzenesulfonyl)-5-cyanoindol-3-yl]ethylideneamino]guanidine has a molecular weight of 380.43 g/mol, XLogP of 1.75, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[1-(benzenesulfonyl)-5-cyanoindol-3-yl]ethylideneamino]guanidine is sourced from PubChem (CID 85134514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).