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

C10H15N5O2S3 — CID 135849638

IUPAC4-N-methyl-3-N-[2-[(3-methyl-1,2-thiazol-4-yl)methylsulfanyl]ethyl]-1,1-dioxo-1,2,5-thiadiazolidine-3,4-diimine
SMILESC/N=C1\NS(=O)(=O)N\C1=N\CCSCc1csnc1C
InChIInChI=1S/C10H15N5O2S3/c1-7-8(6-19-13-7)5-18-4-3-12-10-9(11-2)14-20(16,17)15-10/h6H,3-5H2,1-2H3,(H,11,14)(H,12,15)
InChIKeyFFTPGLOZXFHXDR-UHFFFAOYSA-N
MW333.46 g/mol
LogP0.55
Rot. Bonds5

About 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

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 (PubChem CID 135849638) has the molecular formula C10H15N5O2S3 and a molecular weight of 333.46 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-N-methyl-3-N-[2-[(3-methyl-1,2-thiazol-4-yl)methylsulfanyl]ethyl]-1,1-dioxo-1,2,5-thiadiazolidine-3,4-diimine
PubChem CID135849638
Molecular FormulaC10H15N5O2S3
Molecular Weight333.46 g/mol
Exact Mass333.04
IUPAC Name4-N-methyl-3-N-[2-[(3-methyl-1,2-thiazol-4-yl)methylsulfanyl]ethyl]-1,1-dioxo-1,2,5-thiadiazolidine-3,4-diimine
SMILESC/N=C1\NS(=O)(=O)N\C1=N\CCSCc1csnc1C
InChIInChI=1S/C10H15N5O2S3/c1-7-8(6-19-13-7)5-18-4-3-12-10-9(11-2)14-20(16,17)15-10/h6H,3-5H2,1-2H3,(H,11,14)(H,12,15)
InChIKeyFFTPGLOZXFHXDR-UHFFFAOYSA-N
XLogP0.55
TPSA95.81 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.46
LogP ≤ 50.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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
4-[2-[(4-methylimino-1,1-dioxo-1,2,5-thiadiazolidin-3-ylidene)amino]ethylsulfanylmethyl]-1,2,5-thiadiazol-3-one
CID 135849573
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
4-N-methyl-3-N-[2-[(3-methyl-2-pyridinyl)methylsulfanyl]ethyl]-1,1-dioxo-1,2,5-thiadiazolidine-3,4-diimine
CID 135849632
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-[(3-methyl-1,2-thiazol-4-yl)methylsulfanyl]ethyl]guanidine
CID 21410033
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
1-[5-[2-[[1,1-dioxo-4-(2,2,2-trifluoroethylimino)-1,2,5-thiadiazolidin-3-ylidene]amino]ethylsulfanylmethyl]furan-2-yl]-N,N-dimethylmethanamine
CID 135849594
1-N'-[2-[(3-chloro-2-pyridinyl)methylsulfanyl]ethyl]-1-N-[2-[(3-methyl-1,2-thiazol-4-yl)methylsulfanyl]ethyl]-2-nitroethene-1,1-diamine
CID 70624025
4-[2-[[3-(2-aminopropan-2-yl)phenyl]methylsulfanyl]ethylimino]-1,1-dioxo-1,2,5-thiadiazol-3-amine
CID 135849653
[5-[2-[(4-methoxy-1,1-dioxo-1,2,5-thiadiazol-3-ylidene)amino]ethylsulfanylmethyl]-1H-imidazol-4-yl]methanol
CID 135849629

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C/N=C1\NS(=O)(=O)N\C1=N\CCSCc1csnc1C.
What is the InChIKey of 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?
The InChIKey is FFTPGLOZXFHXDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N5O2S3/c1-7-8(6-19-13-7)5-18-4-3-12-10-9(11-2)14-20(16,17)15-10/h6H,3-5H2,1-2H3,(H,11,14)(H,12,15).
What are the key properties of 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?
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 has a molecular weight of 333.46 g/mol, XLogP of 0.55, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 135849638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).