2-[4-[2-[[1-oxido-4-(pyridin-3-ylmethylimino)-1,2,5-thiadiazolidin-1-ium-3-ylidene]amino]ethylsulfanylmethyl]-1,3-thiazol-2-yl]guanidine

C15H19N9OS3 — CID 173418629

IUPAC2-[4-[2-[[1-oxido-4-(pyridin-3-ylmethylimino)-1,2,5-thiadiazolidin-1-ium-3-ylidene]amino]ethylsulfanylmethyl]-1,3-thiazol-2-yl]guanidine
SMILESNC(N)=Nc1nc(CSCC/N=c2\[nH][s+]([O-])[nH]\c2=N/Cc2cccnc2)cs1
InChIInChI=1S/C15H19N9OS3/c16-14(17)22-15-21-11(9-27-15)8-26-5-4-19-12-13(24-28(25)23-12)20-7-10-2-1-3-18-6-10/h1-3,6,9H,4-5,7-8H2,(H,19,23)(H,20,24)(H4,16,17,21,22)
InChIKeyQRDHAIXCYZTGSI-UHFFFAOYSA-N
MW437.58 g/mol
LogP0.76
Rot. Bonds8

About 2-[4-[2-[[1-oxido-4-(pyridin-3-ylmethylimino)-1,2,5-thiadiazolidin-1-ium-3-ylidene]amino]ethylsulfanylmethyl]-1,3-thiazol-2-yl]guanidine

2-[4-[2-[[1-oxido-4-(pyridin-3-ylmethylimino)-1,2,5-thiadiazolidin-1-ium-3-ylidene]amino]ethylsulfanylmethyl]-1,3-thiazol-2-yl]guanidine (PubChem CID 173418629) has the molecular formula C15H19N9OS3 and a molecular weight of 437.58 g/mol. Its IUPAC name is 2-[4-[2-[[1-oxido-4-(pyridin-3-ylmethylimino)-1,2,5-thiadiazolidin-1-ium-3-ylidene]amino]ethylsulfanylmethyl]-1,3-thiazol-2-yl]guanidine.

Molecular Properties

Compound Name2-[4-[2-[[1-oxido-4-(pyridin-3-ylmethylimino)-1,2,5-thiadiazolidin-1-ium-3-ylidene]amino]ethylsulfanylmethyl]-1,3-thiazol-2-yl]guanidine
PubChem CID173418629
Molecular FormulaC15H19N9OS3
Molecular Weight437.58 g/mol
Exact Mass437.09
IUPAC Name2-[4-[2-[[1-oxido-4-(pyridin-3-ylmethylimino)-1,2,5-thiadiazolidin-1-ium-3-ylidene]amino]ethylsulfanylmethyl]-1,3-thiazol-2-yl]guanidine
SMILESNC(N)=Nc1nc(CSCC/N=c2\[nH][s+]([O-])[nH]\c2=N/Cc2cccnc2)cs1
InChIInChI=1S/C15H19N9OS3/c16-14(17)22-15-21-11(9-27-15)8-26-5-4-19-12-13(24-28(25)23-12)20-7-10-2-1-3-18-6-10/h1-3,6,9H,4-5,7-8H2,(H,19,23)(H,20,24)(H4,16,17,21,22)
InChIKeyQRDHAIXCYZTGSI-UHFFFAOYSA-N
XLogP0.76
TPSA169.54 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.58
LogP ≤ 50.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[4-[2-[[1-oxido-4-(pyridin-3-ylmethylimino)-1,2,5-thiadiazolidin-1-ium-3-ylidene]amino]ethylsulfanylmethyl]-1,3-thiazol-2-yl]guanidine with MolForge

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Related Compounds

2-[4-[2-[[4-[3-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]anilino]-1-oxido-1,2,5-thiadiazol-1-ium-3-ylidene]amino]ethylsulfanylmethyl]-1,3-thiazol-2-yl]guanidine
CID 173430155
N'-[2-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]ethyl]methanimidamide;hydrochloride
CID 88621736
2-[4-[2-[(4-methylimino-1,1-dioxo-1,2,5-thiadiazolidin-3-ylidene)amino]ethylsulfanylmethyl]-1,3-thiazol-2-yl]guanidine
CID 135849588
2-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]ethylazanium
CID 4192536
2-(diaminomethylideneamino)-4-[[3-oxo-3-(2-sulfinatohydrazinyl)propyl]sulfanylmethyl]-1,3-thiazole
CID 175114181
2-[2-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-1-(methylsulfamoyl)guanidine
CID 70458329
1-[5-[2-[[1,1-dioxo-4-(pyridin-3-ylmethylimino)-1,2,5-thiadiazolidin-3-ylidene]amino]ethylsulfanylmethyl]thiophen-2-yl]-N,N-dimethylmethanamine
CID 135702432
4-[2-[[2-(dimethylamino)-1,3-thiazol-4-yl]methylsulfanyl]ethylimino]-1-oxido-1,2,5-thiadiazol-1-ium-3-amine
CID 173393918
2-acetyloxybenzoic acid;3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]-N'-sulfamoylpropanimidamide
CID 11988382
(Z)-but-2-enedioic acid;1-cyano-2-[2-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]ethyl]guanidine
CID 88752112
2,6-diaminohexanoic acid;3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]-N'-sulfamoylpropanimidamide
CID 77273266
2-cyano-1-[2-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-1-ethylguanidine
CID 57203294

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[[1-oxido-4-(pyridin-3-ylmethylimino)-1,2,5-thiadiazolidin-1-ium-3-ylidene]amino]ethylsulfanylmethyl]-1,3-thiazol-2-yl]guanidine?
The IUPAC name of 2-[4-[2-[[1-oxido-4-(pyridin-3-ylmethylimino)-1,2,5-thiadiazolidin-1-ium-3-ylidene]amino]ethylsulfanylmethyl]-1,3-thiazol-2-yl]guanidine (CID 173418629) is 2-[4-[2-[[1-oxido-4-(pyridin-3-ylmethylimino)-1,2,5-thiadiazolidin-1-ium-3-ylidene]amino]ethylsulfanylmethyl]-1,3-thiazol-2-yl]guanidine.
What is the SMILES notation for 2-[4-[2-[[1-oxido-4-(pyridin-3-ylmethylimino)-1,2,5-thiadiazolidin-1-ium-3-ylidene]amino]ethylsulfanylmethyl]-1,3-thiazol-2-yl]guanidine?
The canonical SMILES for 2-[4-[2-[[1-oxido-4-(pyridin-3-ylmethylimino)-1,2,5-thiadiazolidin-1-ium-3-ylidene]amino]ethylsulfanylmethyl]-1,3-thiazol-2-yl]guanidine is NC(N)=Nc1nc(CSCC/N=c2\[nH][s+]([O-])[nH]\c2=N/Cc2cccnc2)cs1.
What is the InChIKey of 2-[4-[2-[[1-oxido-4-(pyridin-3-ylmethylimino)-1,2,5-thiadiazolidin-1-ium-3-ylidene]amino]ethylsulfanylmethyl]-1,3-thiazol-2-yl]guanidine?
The InChIKey is QRDHAIXCYZTGSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N9OS3/c16-14(17)22-15-21-11(9-27-15)8-26-5-4-19-12-13(24-28(25)23-12)20-7-10-2-1-3-18-6-10/h1-3,6,9H,4-5,7-8H2,(H,19,23)(H,20,24)(H4,16,17,21,22).
What are the key properties of 2-[4-[2-[[1-oxido-4-(pyridin-3-ylmethylimino)-1,2,5-thiadiazolidin-1-ium-3-ylidene]amino]ethylsulfanylmethyl]-1,3-thiazol-2-yl]guanidine?
2-[4-[2-[[1-oxido-4-(pyridin-3-ylmethylimino)-1,2,5-thiadiazolidin-1-ium-3-ylidene]amino]ethylsulfanylmethyl]-1,3-thiazol-2-yl]guanidine has a molecular weight of 437.58 g/mol, XLogP of 0.76, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[[1-oxido-4-(pyridin-3-ylmethylimino)-1,2,5-thiadiazolidin-1-ium-3-ylidene]amino]ethylsulfanylmethyl]-1,3-thiazol-2-yl]guanidine is sourced from PubChem (CID 173418629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).