2-[3-[[4-[2-(diaminomethylideneamino)ethylamino]-5,10-dioxonaphtho[2,3-f][1]benzothiol-11-yl]amino]propyl]guanidine

C23H26N8O2S — CID 71605190

IUPAC2-[3-[[4-[2-(diaminomethylideneamino)ethylamino]-5,10-dioxonaphtho[2,3-f][1]benzothiol-11-yl]amino]propyl]guanidine
SMILESNC(N)=NCCCNc1c2c(c(NCCN=C(N)N)c3ccsc13)C(=O)c1ccccc1C2=O
InChIInChI=1S/C23H26N8O2S/c24-22(25)30-8-3-7-28-18-16-15(19(32)12-4-1-2-5-13(12)20(16)33)17(14-6-11-34-21(14)18)29-9-10-31-23(26)27/h1-2,4-6,11,28-29H,3,7-10H2,(H4,24,25,30)(H4,26,27,31)
InChIKeyJRTFDKHKZUSVCF-UHFFFAOYSA-N
MW478.58 g/mol
LogP1.44
Rot. Bonds9

About 2-[3-[[4-[2-(diaminomethylideneamino)ethylamino]-5,10-dioxonaphtho[2,3-f][1]benzothiol-11-yl]amino]propyl]guanidine

2-[3-[[4-[2-(diaminomethylideneamino)ethylamino]-5,10-dioxonaphtho[2,3-f][1]benzothiol-11-yl]amino]propyl]guanidine (PubChem CID 71605190) has the molecular formula C23H26N8O2S and a molecular weight of 478.58 g/mol. Its IUPAC name is 2-[3-[[4-[2-(diaminomethylideneamino)ethylamino]-5,10-dioxonaphtho[2,3-f][1]benzothiol-11-yl]amino]propyl]guanidine.

Molecular Properties

Compound Name2-[3-[[4-[2-(diaminomethylideneamino)ethylamino]-5,10-dioxonaphtho[2,3-f][1]benzothiol-11-yl]amino]propyl]guanidine
PubChem CID71605190
Molecular FormulaC23H26N8O2S
Molecular Weight478.58 g/mol
Exact Mass478.19
IUPAC Name2-[3-[[4-[2-(diaminomethylideneamino)ethylamino]-5,10-dioxonaphtho[2,3-f][1]benzothiol-11-yl]amino]propyl]guanidine
SMILESNC(N)=NCCCNc1c2c(c(NCCN=C(N)N)c3ccsc13)C(=O)c1ccccc1C2=O
InChIInChI=1S/C23H26N8O2S/c24-22(25)30-8-3-7-28-18-16-15(19(32)12-4-1-2-5-13(12)20(16)33)17(14-6-11-34-21(14)18)29-9-10-31-23(26)27/h1-2,4-6,11,28-29H,3,7-10H2,(H4,24,25,30)(H4,26,27,31)
InChIKeyJRTFDKHKZUSVCF-UHFFFAOYSA-N
XLogP1.44
TPSA187.00 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.58
LogP ≤ 51.44
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diaminobenzene_3', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[[4-[2-(diaminomethylideneamino)ethylamino]-5,10-dioxonaphtho[2,3-f][1]benzothiol-11-yl]amino]propyl]guanidine?
The IUPAC name of 2-[3-[[4-[2-(diaminomethylideneamino)ethylamino]-5,10-dioxonaphtho[2,3-f][1]benzothiol-11-yl]amino]propyl]guanidine (CID 71605190) is 2-[3-[[4-[2-(diaminomethylideneamino)ethylamino]-5,10-dioxonaphtho[2,3-f][1]benzothiol-11-yl]amino]propyl]guanidine.
What is the SMILES notation for 2-[3-[[4-[2-(diaminomethylideneamino)ethylamino]-5,10-dioxonaphtho[2,3-f][1]benzothiol-11-yl]amino]propyl]guanidine?
The canonical SMILES for 2-[3-[[4-[2-(diaminomethylideneamino)ethylamino]-5,10-dioxonaphtho[2,3-f][1]benzothiol-11-yl]amino]propyl]guanidine is NC(N)=NCCCNc1c2c(c(NCCN=C(N)N)c3ccsc13)C(=O)c1ccccc1C2=O.
What is the InChIKey of 2-[3-[[4-[2-(diaminomethylideneamino)ethylamino]-5,10-dioxonaphtho[2,3-f][1]benzothiol-11-yl]amino]propyl]guanidine?
The InChIKey is JRTFDKHKZUSVCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N8O2S/c24-22(25)30-8-3-7-28-18-16-15(19(32)12-4-1-2-5-13(12)20(16)33)17(14-6-11-34-21(14)18)29-9-10-31-23(26)27/h1-2,4-6,11,28-29H,3,7-10H2,(H4,24,25,30)(H4,26,27,31).
What are the key properties of 2-[3-[[4-[2-(diaminomethylideneamino)ethylamino]-5,10-dioxonaphtho[2,3-f][1]benzothiol-11-yl]amino]propyl]guanidine?
2-[3-[[4-[2-(diaminomethylideneamino)ethylamino]-5,10-dioxonaphtho[2,3-f][1]benzothiol-11-yl]amino]propyl]guanidine has a molecular weight of 478.58 g/mol, XLogP of 1.44, 9 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[4-[2-(diaminomethylideneamino)ethylamino]-5,10-dioxonaphtho[2,3-f][1]benzothiol-11-yl]amino]propyl]guanidine is sourced from PubChem (CID 71605190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).