2-[3-[2-[(4-amino-1,1-dioxo-1,2,5-thiadiazol-3-ylidene)amino]ethylsulfanylmethyl]-1,2,4-thiadiazol-5-yl]guanidine

C8H13N9O2S3 — CID 135849662

IUPAC2-[3-[2-[(4-amino-1,1-dioxo-1,2,5-thiadiazol-3-ylidene)amino]ethylsulfanylmethyl]-1,2,4-thiadiazol-5-yl]guanidine
SMILESNC(N)=Nc1nc(CSCC/N=C2\NS(=O)(=O)N=C2N)ns1
InChIInChI=1S/C8H13N9O2S3/c9-5-6(17-22(18,19)16-5)12-1-2-20-3-4-13-8(21-15-4)14-7(10)11/h1-3H2,(H2,9,16)(H,12,17)(H4,10,11,13,14,15)
InChIKeyIXTCHVZKIMXQAA-UHFFFAOYSA-N
MW363.45 g/mol
LogP-1.72
Rot. Bonds6

About 2-[3-[2-[(4-amino-1,1-dioxo-1,2,5-thiadiazol-3-ylidene)amino]ethylsulfanylmethyl]-1,2,4-thiadiazol-5-yl]guanidine

2-[3-[2-[(4-amino-1,1-dioxo-1,2,5-thiadiazol-3-ylidene)amino]ethylsulfanylmethyl]-1,2,4-thiadiazol-5-yl]guanidine (PubChem CID 135849662) has the molecular formula C8H13N9O2S3 and a molecular weight of 363.45 g/mol. Its IUPAC name is 2-[3-[2-[(4-amino-1,1-dioxo-1,2,5-thiadiazol-3-ylidene)amino]ethylsulfanylmethyl]-1,2,4-thiadiazol-5-yl]guanidine.

Molecular Properties

Compound Name2-[3-[2-[(4-amino-1,1-dioxo-1,2,5-thiadiazol-3-ylidene)amino]ethylsulfanylmethyl]-1,2,4-thiadiazol-5-yl]guanidine
PubChem CID135849662
Molecular FormulaC8H13N9O2S3
Molecular Weight363.45 g/mol
Exact Mass363.04
IUPAC Name2-[3-[2-[(4-amino-1,1-dioxo-1,2,5-thiadiazol-3-ylidene)amino]ethylsulfanylmethyl]-1,2,4-thiadiazol-5-yl]guanidine
SMILESNC(N)=Nc1nc(CSCC/N=C2\NS(=O)(=O)N=C2N)ns1
InChIInChI=1S/C8H13N9O2S3/c9-5-6(17-22(18,19)16-5)12-1-2-20-3-4-13-8(21-15-4)14-7(10)11/h1-3H2,(H2,9,16)(H,12,17)(H4,10,11,13,14,15)
InChIKeyIXTCHVZKIMXQAA-UHFFFAOYSA-N
XLogP-1.72
TPSA187.09 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.45
LogP ≤ 5-1.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 2-[3-[2-[(4-amino-1,1-dioxo-1,2,5-thiadiazol-3-ylidene)amino]ethylsulfanylmethyl]-1,2,4-thiadiazol-5-yl]guanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[(4-amino-1,1-dioxo-1,2,5-thiadiazol-3-ylidene)amino]ethylsulfanylmethyl]-1,2,4-thiadiazol-5-yl]guanidine?
The IUPAC name of 2-[3-[2-[(4-amino-1,1-dioxo-1,2,5-thiadiazol-3-ylidene)amino]ethylsulfanylmethyl]-1,2,4-thiadiazol-5-yl]guanidine (CID 135849662) is 2-[3-[2-[(4-amino-1,1-dioxo-1,2,5-thiadiazol-3-ylidene)amino]ethylsulfanylmethyl]-1,2,4-thiadiazol-5-yl]guanidine.
What is the SMILES notation for 2-[3-[2-[(4-amino-1,1-dioxo-1,2,5-thiadiazol-3-ylidene)amino]ethylsulfanylmethyl]-1,2,4-thiadiazol-5-yl]guanidine?
The canonical SMILES for 2-[3-[2-[(4-amino-1,1-dioxo-1,2,5-thiadiazol-3-ylidene)amino]ethylsulfanylmethyl]-1,2,4-thiadiazol-5-yl]guanidine is NC(N)=Nc1nc(CSCC/N=C2\NS(=O)(=O)N=C2N)ns1.
What is the InChIKey of 2-[3-[2-[(4-amino-1,1-dioxo-1,2,5-thiadiazol-3-ylidene)amino]ethylsulfanylmethyl]-1,2,4-thiadiazol-5-yl]guanidine?
The InChIKey is IXTCHVZKIMXQAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N9O2S3/c9-5-6(17-22(18,19)16-5)12-1-2-20-3-4-13-8(21-15-4)14-7(10)11/h1-3H2,(H2,9,16)(H,12,17)(H4,10,11,13,14,15).
What are the key properties of 2-[3-[2-[(4-amino-1,1-dioxo-1,2,5-thiadiazol-3-ylidene)amino]ethylsulfanylmethyl]-1,2,4-thiadiazol-5-yl]guanidine?
2-[3-[2-[(4-amino-1,1-dioxo-1,2,5-thiadiazol-3-ylidene)amino]ethylsulfanylmethyl]-1,2,4-thiadiazol-5-yl]guanidine has a molecular weight of 363.45 g/mol, XLogP of -1.72, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-[(4-amino-1,1-dioxo-1,2,5-thiadiazol-3-ylidene)amino]ethylsulfanylmethyl]-1,2,4-thiadiazol-5-yl]guanidine is sourced from PubChem (CID 135849662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).