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

C10H16N8O2S3 — CID 135849588

IUPAC2-[4-[2-[(4-methylimino-1,1-dioxo-1,2,5-thiadiazolidin-3-ylidene)amino]ethylsulfanylmethyl]-1,3-thiazol-2-yl]guanidine
SMILESC/N=C1\NS(=O)(=O)N\C1=N\CCSCc1csc(N=C(N)N)n1
InChIInChI=1S/C10H16N8O2S3/c1-13-7-8(18-23(19,20)17-7)14-2-3-21-4-6-5-22-10(15-6)16-9(11)12/h5H,2-4H2,1H3,(H,13,17)(H,14,18)(H4,11,12,15,16)
InChIKeyVQEPPUBBBNTOTB-UHFFFAOYSA-N
MW376.49 g/mol
LogP-0.85
Rot. Bonds6

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

2-[4-[2-[(4-methylimino-1,1-dioxo-1,2,5-thiadiazolidin-3-ylidene)amino]ethylsulfanylmethyl]-1,3-thiazol-2-yl]guanidine (PubChem CID 135849588) has the molecular formula C10H16N8O2S3 and a molecular weight of 376.49 g/mol. Its IUPAC name is 2-[4-[2-[(4-methylimino-1,1-dioxo-1,2,5-thiadiazolidin-3-ylidene)amino]ethylsulfanylmethyl]-1,3-thiazol-2-yl]guanidine.

Molecular Properties

Compound Name2-[4-[2-[(4-methylimino-1,1-dioxo-1,2,5-thiadiazolidin-3-ylidene)amino]ethylsulfanylmethyl]-1,3-thiazol-2-yl]guanidine
PubChem CID135849588
Molecular FormulaC10H16N8O2S3
Molecular Weight376.49 g/mol
Exact Mass376.06
IUPAC Name2-[4-[2-[(4-methylimino-1,1-dioxo-1,2,5-thiadiazolidin-3-ylidene)amino]ethylsulfanylmethyl]-1,3-thiazol-2-yl]guanidine
SMILESC/N=C1\NS(=O)(=O)N\C1=N\CCSCc1csc(N=C(N)N)n1
InChIInChI=1S/C10H16N8O2S3/c1-13-7-8(18-23(19,20)17-7)14-2-3-21-4-6-5-22-10(15-6)16-9(11)12/h5H,2-4H2,1H3,(H,13,17)(H,14,18)(H4,11,12,15,16)
InChIKeyVQEPPUBBBNTOTB-UHFFFAOYSA-N
XLogP-0.85
TPSA160.21 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.49
LogP ≤ 5-0.85
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'}

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Related Compounds

3-N-[2-[(2-chloro-1,3-thiazol-4-yl)methylsulfanyl]ethyl]-4-N-methyl-1,1-dioxo-1,2,5-thiadiazolidine-3,4-diimine
CID 135849574
4-N-methyl-3-N-[2-(1,2-oxazol-3-ylmethylsulfanyl)ethyl]-1,1-dioxo-1,2,5-thiadiazolidine-3,4-diimine
CID 135709800
N'-[2-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]ethyl]methanimidamide;hydrochloride
CID 88621736
N-imidazolidin-2-yl-4-[2-[(4-methylimino-1,1-dioxo-1,2,5-thiadiazolidin-3-ylidene)amino]ethylsulfanylmethyl]-1,3-thiazol-2-amine
CID 135849646
2-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]ethylazanium
CID 4192536
2-[4-[2-(1,1-dioxo-4H-1,2,4,6-thiatriazin-3-yl)ethylsulfanylmethyl]-1,3-thiazol-2-yl]guanidine
CID 172858602
methyl 3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]propanoate
CID 12790764
4-N-methyl-3-N-[2-[(3-methyl-1,2-thiazol-4-yl)methylsulfanyl]ethyl]-1,1-dioxo-1,2,5-thiadiazolidine-3,4-diimine
CID 135849638
2-[2-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-1-(methylsulfamoyl)guanidine
CID 70458329
4-[2-[(4-methylimino-1,1-dioxo-1,2,5-thiadiazolidin-3-ylidene)amino]ethylsulfanylmethyl]-1,2,5-thiadiazol-3-one
CID 135849573
2-(diaminomethylideneamino)-4-[[3-oxo-3-(2-sulfinatohydrazinyl)propyl]sulfanylmethyl]-1,3-thiazole
CID 175114181
3-N-[2-[(1,5-dimethylimidazol-4-yl)methylsulfanyl]ethyl]-4-N-methyl-1,1-dioxo-1,2,5-thiadiazolidine-3,4-diimine
CID 135702422

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[(4-methylimino-1,1-dioxo-1,2,5-thiadiazolidin-3-ylidene)amino]ethylsulfanylmethyl]-1,3-thiazol-2-yl]guanidine?
The IUPAC name of 2-[4-[2-[(4-methylimino-1,1-dioxo-1,2,5-thiadiazolidin-3-ylidene)amino]ethylsulfanylmethyl]-1,3-thiazol-2-yl]guanidine (CID 135849588) is 2-[4-[2-[(4-methylimino-1,1-dioxo-1,2,5-thiadiazolidin-3-ylidene)amino]ethylsulfanylmethyl]-1,3-thiazol-2-yl]guanidine.
What is the SMILES notation for 2-[4-[2-[(4-methylimino-1,1-dioxo-1,2,5-thiadiazolidin-3-ylidene)amino]ethylsulfanylmethyl]-1,3-thiazol-2-yl]guanidine?
The canonical SMILES for 2-[4-[2-[(4-methylimino-1,1-dioxo-1,2,5-thiadiazolidin-3-ylidene)amino]ethylsulfanylmethyl]-1,3-thiazol-2-yl]guanidine is C/N=C1\NS(=O)(=O)N\C1=N\CCSCc1csc(N=C(N)N)n1.
What is the InChIKey of 2-[4-[2-[(4-methylimino-1,1-dioxo-1,2,5-thiadiazolidin-3-ylidene)amino]ethylsulfanylmethyl]-1,3-thiazol-2-yl]guanidine?
The InChIKey is VQEPPUBBBNTOTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N8O2S3/c1-13-7-8(18-23(19,20)17-7)14-2-3-21-4-6-5-22-10(15-6)16-9(11)12/h5H,2-4H2,1H3,(H,13,17)(H,14,18)(H4,11,12,15,16).
What are the key properties of 2-[4-[2-[(4-methylimino-1,1-dioxo-1,2,5-thiadiazolidin-3-ylidene)amino]ethylsulfanylmethyl]-1,3-thiazol-2-yl]guanidine?
2-[4-[2-[(4-methylimino-1,1-dioxo-1,2,5-thiadiazolidin-3-ylidene)amino]ethylsulfanylmethyl]-1,3-thiazol-2-yl]guanidine has a molecular weight of 376.49 g/mol, XLogP of -0.85, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[(4-methylimino-1,1-dioxo-1,2,5-thiadiazolidin-3-ylidene)amino]ethylsulfanylmethyl]-1,3-thiazol-2-yl]guanidine is sourced from PubChem (CID 135849588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).