2-[4-[2-[(5-amino-4-methyl-1,1-dioxo-1,2,4,6-thiatriazin-3-ylidene)amino]ethylsulfanylmethyl]-1,3-thiazol-2-yl]guanidine

C10H17N9O2S3 — CID 135481901

IUPAC2-[4-[2-[(5-amino-4-methyl-1,1-dioxo-1,2,4,6-thiatriazin-3-ylidene)amino]ethylsulfanylmethyl]-1,3-thiazol-2-yl]guanidine
SMILESCN1C(N)=NS(=O)(=O)N/C1=N/CCSCc1csc(N=C(N)N)n1
InChIInChI=1S/C10H17N9O2S3/c1-19-8(13)17-24(20,21)18-9(19)14-2-3-22-4-6-5-23-10(15-6)16-7(11)12/h5H,2-4H2,1H3,(H2,13,17)(H,14,18)(H4,11,12,15,16)
InChIKeyFSWCCDQGXZITPD-UHFFFAOYSA-N
MW391.51 g/mol
LogP-1.27
Rot. Bonds6

About 2-[4-[2-[(5-amino-4-methyl-1,1-dioxo-1,2,4,6-thiatriazin-3-ylidene)amino]ethylsulfanylmethyl]-1,3-thiazol-2-yl]guanidine

2-[4-[2-[(5-amino-4-methyl-1,1-dioxo-1,2,4,6-thiatriazin-3-ylidene)amino]ethylsulfanylmethyl]-1,3-thiazol-2-yl]guanidine (PubChem CID 135481901) has the molecular formula C10H17N9O2S3 and a molecular weight of 391.51 g/mol. Its IUPAC name is 2-[4-[2-[(5-amino-4-methyl-1,1-dioxo-1,2,4,6-thiatriazin-3-ylidene)amino]ethylsulfanylmethyl]-1,3-thiazol-2-yl]guanidine.

Molecular Properties

Compound Name2-[4-[2-[(5-amino-4-methyl-1,1-dioxo-1,2,4,6-thiatriazin-3-ylidene)amino]ethylsulfanylmethyl]-1,3-thiazol-2-yl]guanidine
PubChem CID135481901
Molecular FormulaC10H17N9O2S3
Molecular Weight391.51 g/mol
Exact Mass391.07
IUPAC Name2-[4-[2-[(5-amino-4-methyl-1,1-dioxo-1,2,4,6-thiatriazin-3-ylidene)amino]ethylsulfanylmethyl]-1,3-thiazol-2-yl]guanidine
SMILESCN1C(N)=NS(=O)(=O)N/C1=N/CCSCc1csc(N=C(N)N)n1
InChIInChI=1S/C10H17N9O2S3/c1-19-8(13)17-24(20,21)18-9(19)14-2-3-22-4-6-5-23-10(15-6)16-7(11)12/h5H,2-4H2,1H3,(H2,13,17)(H,14,18)(H4,11,12,15,16)
InChIKeyFSWCCDQGXZITPD-UHFFFAOYSA-N
XLogP-1.27
TPSA177.44 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.51
LogP ≤ 5-1.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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-[4-[2-[(5-amino-4-methyl-1,1-dioxo-1,2,4,6-thiatriazin-3-ylidene)amino]ethylsulfanylmethyl]-1,3-thiazol-2-yl]guanidine with MolForge

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Related Compounds

Famotidine
CID 5702160
Gastro
CID 3325
Panalba
CID 5353622
Tiotidine
CID 50287
3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]-N'-methylsulfonylpropanimidamide
CID 12881447
3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]-N'-(methylsulfamoyl)propanimidamide
CID 12918382
Guanidine, (4-(((2-((4-amino-1-oxido-1,2,5-thiadiazol-3-YL)amino)ethyl)thio)methyl)-2-thiazolyl)-
CID 135564658
Famotidine Hydrochloride
CID 44511388
3-[[2-[(N'-methylcarbamimidoyl)amino]-1,3-thiazol-4-yl]methylsulfanyl]-N'-sulfamoylpropanimidamide
CID 12881449
N-(4-methyl-1,3-thiazol-2-yl)methanesulfonamide
CID 1228168
3-[[2-(2,2-dimethylhydrazino)thiazol-4-yl]methylsulfanyl]-N'-sulfamoyl-propanamidine
CID 9574611
3-[[[[2-[(Diaminomethylene) amino]-4-thiazolyl]methyl]thio]thio]-n2-sulfamyl propionamidine
CID 129811009

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[(5-amino-4-methyl-1,1-dioxo-1,2,4,6-thiatriazin-3-ylidene)amino]ethylsulfanylmethyl]-1,3-thiazol-2-yl]guanidine?
The IUPAC name of 2-[4-[2-[(5-amino-4-methyl-1,1-dioxo-1,2,4,6-thiatriazin-3-ylidene)amino]ethylsulfanylmethyl]-1,3-thiazol-2-yl]guanidine (CID 135481901) is 2-[4-[2-[(5-amino-4-methyl-1,1-dioxo-1,2,4,6-thiatriazin-3-ylidene)amino]ethylsulfanylmethyl]-1,3-thiazol-2-yl]guanidine.
What is the SMILES notation for 2-[4-[2-[(5-amino-4-methyl-1,1-dioxo-1,2,4,6-thiatriazin-3-ylidene)amino]ethylsulfanylmethyl]-1,3-thiazol-2-yl]guanidine?
The canonical SMILES for 2-[4-[2-[(5-amino-4-methyl-1,1-dioxo-1,2,4,6-thiatriazin-3-ylidene)amino]ethylsulfanylmethyl]-1,3-thiazol-2-yl]guanidine is CN1C(N)=NS(=O)(=O)N/C1=N/CCSCc1csc(N=C(N)N)n1.
What is the InChIKey of 2-[4-[2-[(5-amino-4-methyl-1,1-dioxo-1,2,4,6-thiatriazin-3-ylidene)amino]ethylsulfanylmethyl]-1,3-thiazol-2-yl]guanidine?
The InChIKey is FSWCCDQGXZITPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N9O2S3/c1-19-8(13)17-24(20,21)18-9(19)14-2-3-22-4-6-5-23-10(15-6)16-7(11)12/h5H,2-4H2,1H3,(H2,13,17)(H,14,18)(H4,11,12,15,16).
What are the key properties of 2-[4-[2-[(5-amino-4-methyl-1,1-dioxo-1,2,4,6-thiatriazin-3-ylidene)amino]ethylsulfanylmethyl]-1,3-thiazol-2-yl]guanidine?
2-[4-[2-[(5-amino-4-methyl-1,1-dioxo-1,2,4,6-thiatriazin-3-ylidene)amino]ethylsulfanylmethyl]-1,3-thiazol-2-yl]guanidine has a molecular weight of 391.51 g/mol, XLogP of -1.27, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[(5-amino-4-methyl-1,1-dioxo-1,2,4,6-thiatriazin-3-ylidene)amino]ethylsulfanylmethyl]-1,3-thiazol-2-yl]guanidine is sourced from PubChem (CID 135481901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).