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

C9H15N9O2S3 — CID 135702420

IUPAC2-[3-[2-[(4-methylimino-1,1-dioxo-1,2,5-thiadiazolidin-3-ylidene)amino]ethylsulfanylmethyl]-1,2,4-thiadiazol-5-yl]guanidine
SMILESC/N=C1\NS(=O)(=O)N\C1=N\CCSCc1nsc(N=C(N)N)n1
InChIInChI=1S/C9H15N9O2S3/c1-12-6-7(18-23(19,20)17-6)13-2-3-21-4-5-14-9(22-16-5)15-8(10)11/h2-4H2,1H3,(H,12,17)(H,13,18)(H4,10,11,14,15,16)
InChIKeyKFWRWFXIAGLSHN-UHFFFAOYSA-N
MW377.48 g/mol
LogP-1.46
Rot. Bonds6

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

2-[3-[2-[(4-methylimino-1,1-dioxo-1,2,5-thiadiazolidin-3-ylidene)amino]ethylsulfanylmethyl]-1,2,4-thiadiazol-5-yl]guanidine (PubChem CID 135702420) has the molecular formula C9H15N9O2S3 and a molecular weight of 377.48 g/mol. Its IUPAC name is 2-[3-[2-[(4-methylimino-1,1-dioxo-1,2,5-thiadiazolidin-3-ylidene)amino]ethylsulfanylmethyl]-1,2,4-thiadiazol-5-yl]guanidine.

Molecular Properties

Compound Name2-[3-[2-[(4-methylimino-1,1-dioxo-1,2,5-thiadiazolidin-3-ylidene)amino]ethylsulfanylmethyl]-1,2,4-thiadiazol-5-yl]guanidine
PubChem CID135702420
Molecular FormulaC9H15N9O2S3
Molecular Weight377.48 g/mol
Exact Mass377.05
IUPAC Name2-[3-[2-[(4-methylimino-1,1-dioxo-1,2,5-thiadiazolidin-3-ylidene)amino]ethylsulfanylmethyl]-1,2,4-thiadiazol-5-yl]guanidine
SMILESC/N=C1\NS(=O)(=O)N\C1=N\CCSCc1nsc(N=C(N)N)n1
InChIInChI=1S/C9H15N9O2S3/c1-12-6-7(18-23(19,20)17-6)13-2-3-21-4-5-14-9(22-16-5)15-8(10)11/h2-4H2,1H3,(H,12,17)(H,13,18)(H4,10,11,14,15,16)
InChIKeyKFWRWFXIAGLSHN-UHFFFAOYSA-N
XLogP-1.46
TPSA173.10 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.48
LogP ≤ 5-1.46
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-methylimino-1,1-dioxo-1,2,5-thiadiazolidin-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-methylimino-1,1-dioxo-1,2,5-thiadiazolidin-3-ylidene)amino]ethylsulfanylmethyl]-1,2,4-thiadiazol-5-yl]guanidine?
The IUPAC name of 2-[3-[2-[(4-methylimino-1,1-dioxo-1,2,5-thiadiazolidin-3-ylidene)amino]ethylsulfanylmethyl]-1,2,4-thiadiazol-5-yl]guanidine (CID 135702420) is 2-[3-[2-[(4-methylimino-1,1-dioxo-1,2,5-thiadiazolidin-3-ylidene)amino]ethylsulfanylmethyl]-1,2,4-thiadiazol-5-yl]guanidine.
What is the SMILES notation for 2-[3-[2-[(4-methylimino-1,1-dioxo-1,2,5-thiadiazolidin-3-ylidene)amino]ethylsulfanylmethyl]-1,2,4-thiadiazol-5-yl]guanidine?
The canonical SMILES for 2-[3-[2-[(4-methylimino-1,1-dioxo-1,2,5-thiadiazolidin-3-ylidene)amino]ethylsulfanylmethyl]-1,2,4-thiadiazol-5-yl]guanidine is C/N=C1\NS(=O)(=O)N\C1=N\CCSCc1nsc(N=C(N)N)n1.
What is the InChIKey of 2-[3-[2-[(4-methylimino-1,1-dioxo-1,2,5-thiadiazolidin-3-ylidene)amino]ethylsulfanylmethyl]-1,2,4-thiadiazol-5-yl]guanidine?
The InChIKey is KFWRWFXIAGLSHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N9O2S3/c1-12-6-7(18-23(19,20)17-6)13-2-3-21-4-5-14-9(22-16-5)15-8(10)11/h2-4H2,1H3,(H,12,17)(H,13,18)(H4,10,11,14,15,16).
What are the key properties of 2-[3-[2-[(4-methylimino-1,1-dioxo-1,2,5-thiadiazolidin-3-ylidene)amino]ethylsulfanylmethyl]-1,2,4-thiadiazol-5-yl]guanidine?
2-[3-[2-[(4-methylimino-1,1-dioxo-1,2,5-thiadiazolidin-3-ylidene)amino]ethylsulfanylmethyl]-1,2,4-thiadiazol-5-yl]guanidine has a molecular weight of 377.48 g/mol, XLogP of -1.46, 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-methylimino-1,1-dioxo-1,2,5-thiadiazolidin-3-ylidene)amino]ethylsulfanylmethyl]-1,2,4-thiadiazol-5-yl]guanidine is sourced from PubChem (CID 135702420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).