2-[4-[2-(1,1-dioxo-4H-1,2,4,6-thiatriazin-3-yl)ethylsulfanylmethyl]-1,3-thiazol-2-yl]guanidine

C9H13N7O2S3 — CID 172858602

IUPAC2-[4-[2-(1,1-dioxo-4H-1,2,4,6-thiatriazin-3-yl)ethylsulfanylmethyl]-1,3-thiazol-2-yl]guanidine
SMILESNC(N)=Nc1nc(CSCCC2=NS(=O)(=O)N=CN2)cs1
InChIInChI=1S/C9H13N7O2S3/c10-8(11)15-9-14-6(4-20-9)3-19-2-1-7-12-5-13-21(17,18)16-7/h4-5H,1-3H2,(H,12,13,16)(H4,10,11,14,15)
InChIKeyZAXPSDIZRPMEJW-UHFFFAOYSA-N
MW347.45 g/mol
LogP-0.05
Rot. Bonds6

About 2-[4-[2-(1,1-dioxo-4H-1,2,4,6-thiatriazin-3-yl)ethylsulfanylmethyl]-1,3-thiazol-2-yl]guanidine

2-[4-[2-(1,1-dioxo-4H-1,2,4,6-thiatriazin-3-yl)ethylsulfanylmethyl]-1,3-thiazol-2-yl]guanidine (PubChem CID 172858602) has the molecular formula C9H13N7O2S3 and a molecular weight of 347.45 g/mol. Its IUPAC name is 2-[4-[2-(1,1-dioxo-4H-1,2,4,6-thiatriazin-3-yl)ethylsulfanylmethyl]-1,3-thiazol-2-yl]guanidine.

Molecular Properties

Compound Name2-[4-[2-(1,1-dioxo-4H-1,2,4,6-thiatriazin-3-yl)ethylsulfanylmethyl]-1,3-thiazol-2-yl]guanidine
PubChem CID172858602
Molecular FormulaC9H13N7O2S3
Molecular Weight347.45 g/mol
Exact Mass347.03
IUPAC Name2-[4-[2-(1,1-dioxo-4H-1,2,4,6-thiatriazin-3-yl)ethylsulfanylmethyl]-1,3-thiazol-2-yl]guanidine
SMILESNC(N)=Nc1nc(CSCCC2=NS(=O)(=O)N=CN2)cs1
InChIInChI=1S/C9H13N7O2S3/c10-8(11)15-9-14-6(4-20-9)3-19-2-1-7-12-5-13-21(17,18)16-7/h4-5H,1-3H2,(H,12,13,16)(H4,10,11,14,15)
InChIKeyZAXPSDIZRPMEJW-UHFFFAOYSA-N
XLogP-0.05
TPSA148.18 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.45
LogP ≤ 5-0.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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'}

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Related Compounds

2-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]ethylazanium
CID 4192536
2-[4-[2-[(4-methylimino-1,1-dioxo-1,2,5-thiadiazolidin-3-ylidene)amino]ethylsulfanylmethyl]-1,3-thiazol-2-yl]guanidine
CID 135849588
N'-[2-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]ethyl]methanimidamide;hydrochloride
CID 88621736
methyl 3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]propanoate
CID 12790764
2-(diaminomethylideneamino)-4-[[(3Z)-3-(sulfinatohydrazinylidene)butyl]sulfanylmethyl]-1,3-thiazole
CID 172938834
2-(diaminomethylideneamino)-4-[[3-oxo-3-(2-sulfinatohydrazinyl)propyl]sulfanylmethyl]-1,3-thiazole
CID 175114181
N-acetyl-N-[3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]propanimidoyl]acetamide
CID 150149309
2-[2-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-1-(methylsulfamoyl)guanidine
CID 70458329
(Z)-but-2-enedioic acid;3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]-N'-sulfamoylpropanimidamide
CID 56652724
2-[4-(6-aminohexyl)-1,3-thiazol-2-yl]guanidine
CID 23330855
2-cyano-1-[2-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-1-ethylguanidine
CID 57203294
[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methyl acetate
CID 13229295

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(1,1-dioxo-4H-1,2,4,6-thiatriazin-3-yl)ethylsulfanylmethyl]-1,3-thiazol-2-yl]guanidine?
The IUPAC name of 2-[4-[2-(1,1-dioxo-4H-1,2,4,6-thiatriazin-3-yl)ethylsulfanylmethyl]-1,3-thiazol-2-yl]guanidine (CID 172858602) is 2-[4-[2-(1,1-dioxo-4H-1,2,4,6-thiatriazin-3-yl)ethylsulfanylmethyl]-1,3-thiazol-2-yl]guanidine.
What is the SMILES notation for 2-[4-[2-(1,1-dioxo-4H-1,2,4,6-thiatriazin-3-yl)ethylsulfanylmethyl]-1,3-thiazol-2-yl]guanidine?
The canonical SMILES for 2-[4-[2-(1,1-dioxo-4H-1,2,4,6-thiatriazin-3-yl)ethylsulfanylmethyl]-1,3-thiazol-2-yl]guanidine is NC(N)=Nc1nc(CSCCC2=NS(=O)(=O)N=CN2)cs1.
What is the InChIKey of 2-[4-[2-(1,1-dioxo-4H-1,2,4,6-thiatriazin-3-yl)ethylsulfanylmethyl]-1,3-thiazol-2-yl]guanidine?
The InChIKey is ZAXPSDIZRPMEJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N7O2S3/c10-8(11)15-9-14-6(4-20-9)3-19-2-1-7-12-5-13-21(17,18)16-7/h4-5H,1-3H2,(H,12,13,16)(H4,10,11,14,15).
What are the key properties of 2-[4-[2-(1,1-dioxo-4H-1,2,4,6-thiatriazin-3-yl)ethylsulfanylmethyl]-1,3-thiazol-2-yl]guanidine?
2-[4-[2-(1,1-dioxo-4H-1,2,4,6-thiatriazin-3-yl)ethylsulfanylmethyl]-1,3-thiazol-2-yl]guanidine has a molecular weight of 347.45 g/mol, XLogP of -0.05, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(1,1-dioxo-4H-1,2,4,6-thiatriazin-3-yl)ethylsulfanylmethyl]-1,3-thiazol-2-yl]guanidine is sourced from PubChem (CID 172858602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).