4-[2-[(4-methylimino-1,1-dioxo-1,2,5-thiadiazolidin-3-ylidene)amino]ethylsulfanylmethyl]-1,2,5-thiadiazol-3-one

C8H12N6O3S3 — CID 135849573

IUPAC4-[2-[(4-methylimino-1,1-dioxo-1,2,5-thiadiazolidin-3-ylidene)amino]ethylsulfanylmethyl]-1,2,5-thiadiazol-3-one
SMILESC/N=C1\NS(=O)(=O)N\C1=N\CCSCc1ns[nH]c1=O
InChIInChI=1S/C8H12N6O3S3/c1-9-6-7(14-20(16,17)13-6)10-2-3-18-4-5-8(15)12-19-11-5/h2-4H2,1H3,(H,9,13)(H,10,14)(H,12,15)
InChIKeyLLRAHDNJFAUXIG-UHFFFAOYSA-N
MW336.42 g/mol
LogP-1.07
Rot. Bonds5

About 4-[2-[(4-methylimino-1,1-dioxo-1,2,5-thiadiazolidin-3-ylidene)amino]ethylsulfanylmethyl]-1,2,5-thiadiazol-3-one

4-[2-[(4-methylimino-1,1-dioxo-1,2,5-thiadiazolidin-3-ylidene)amino]ethylsulfanylmethyl]-1,2,5-thiadiazol-3-one (PubChem CID 135849573) has the molecular formula C8H12N6O3S3 and a molecular weight of 336.42 g/mol. Its IUPAC name is 4-[2-[(4-methylimino-1,1-dioxo-1,2,5-thiadiazolidin-3-ylidene)amino]ethylsulfanylmethyl]-1,2,5-thiadiazol-3-one.

Molecular Properties

Compound Name4-[2-[(4-methylimino-1,1-dioxo-1,2,5-thiadiazolidin-3-ylidene)amino]ethylsulfanylmethyl]-1,2,5-thiadiazol-3-one
PubChem CID135849573
Molecular FormulaC8H12N6O3S3
Molecular Weight336.42 g/mol
Exact Mass336.01
IUPAC Name4-[2-[(4-methylimino-1,1-dioxo-1,2,5-thiadiazolidin-3-ylidene)amino]ethylsulfanylmethyl]-1,2,5-thiadiazol-3-one
SMILESC/N=C1\NS(=O)(=O)N\C1=N\CCSCc1ns[nH]c1=O
InChIInChI=1S/C8H12N6O3S3/c1-9-6-7(14-20(16,17)13-6)10-2-3-18-4-5-8(15)12-19-11-5/h2-4H2,1H3,(H,9,13)(H,10,14)(H,12,15)
InChIKeyLLRAHDNJFAUXIG-UHFFFAOYSA-N
XLogP-1.07
TPSA128.67 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.42
LogP ≤ 5-1.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-[2-[(4-methylimino-1,1-dioxo-1,2,5-thiadiazolidin-3-ylidene)amino]ethylsulfanylmethyl]-1,2,5-thiadiazol-3-one 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 4-[2-[(4-methylimino-1,1-dioxo-1,2,5-thiadiazolidin-3-ylidene)amino]ethylsulfanylmethyl]-1,2,5-thiadiazol-3-one?
The IUPAC name of 4-[2-[(4-methylimino-1,1-dioxo-1,2,5-thiadiazolidin-3-ylidene)amino]ethylsulfanylmethyl]-1,2,5-thiadiazol-3-one (CID 135849573) is 4-[2-[(4-methylimino-1,1-dioxo-1,2,5-thiadiazolidin-3-ylidene)amino]ethylsulfanylmethyl]-1,2,5-thiadiazol-3-one.
What is the SMILES notation for 4-[2-[(4-methylimino-1,1-dioxo-1,2,5-thiadiazolidin-3-ylidene)amino]ethylsulfanylmethyl]-1,2,5-thiadiazol-3-one?
The canonical SMILES for 4-[2-[(4-methylimino-1,1-dioxo-1,2,5-thiadiazolidin-3-ylidene)amino]ethylsulfanylmethyl]-1,2,5-thiadiazol-3-one is C/N=C1\NS(=O)(=O)N\C1=N\CCSCc1ns[nH]c1=O.
What is the InChIKey of 4-[2-[(4-methylimino-1,1-dioxo-1,2,5-thiadiazolidin-3-ylidene)amino]ethylsulfanylmethyl]-1,2,5-thiadiazol-3-one?
The InChIKey is LLRAHDNJFAUXIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N6O3S3/c1-9-6-7(14-20(16,17)13-6)10-2-3-18-4-5-8(15)12-19-11-5/h2-4H2,1H3,(H,9,13)(H,10,14)(H,12,15).
What are the key properties of 4-[2-[(4-methylimino-1,1-dioxo-1,2,5-thiadiazolidin-3-ylidene)amino]ethylsulfanylmethyl]-1,2,5-thiadiazol-3-one?
4-[2-[(4-methylimino-1,1-dioxo-1,2,5-thiadiazolidin-3-ylidene)amino]ethylsulfanylmethyl]-1,2,5-thiadiazol-3-one has a molecular weight of 336.42 g/mol, XLogP of -1.07, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(4-methylimino-1,1-dioxo-1,2,5-thiadiazolidin-3-ylidene)amino]ethylsulfanylmethyl]-1,2,5-thiadiazol-3-one is sourced from PubChem (CID 135849573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).