4-N-methyl-3-N-[2-[(3-methyl-2-pyridinyl)methylsulfanyl]ethyl]-1,1-dioxo-1,2,5-thiadiazolidine-3,4-diimine

C12H17N5O2S2 — CID 135849632

IUPAC4-N-methyl-3-N-[2-[(3-methyl-2-pyridinyl)methylsulfanyl]ethyl]-1,1-dioxo-1,2,5-thiadiazolidine-3,4-diimine
SMILESC/N=C1\NS(=O)(=O)N\C1=N\CCSCc1ncccc1C
InChIInChI=1S/C12H17N5O2S2/c1-9-4-3-5-14-10(9)8-20-7-6-15-12-11(13-2)16-21(18,19)17-12/h3-5H,6-8H2,1-2H3,(H,13,16)(H,15,17)
InChIKeySLECQMDRBRLCOU-UHFFFAOYSA-N
MW327.44 g/mol
LogP0.49
Rot. Bonds5

About 4-N-methyl-3-N-[2-[(3-methyl-2-pyridinyl)methylsulfanyl]ethyl]-1,1-dioxo-1,2,5-thiadiazolidine-3,4-diimine

4-N-methyl-3-N-[2-[(3-methyl-2-pyridinyl)methylsulfanyl]ethyl]-1,1-dioxo-1,2,5-thiadiazolidine-3,4-diimine (PubChem CID 135849632) has the molecular formula C12H17N5O2S2 and a molecular weight of 327.44 g/mol. Its IUPAC name is 4-N-methyl-3-N-[2-[(3-methyl-2-pyridinyl)methylsulfanyl]ethyl]-1,1-dioxo-1,2,5-thiadiazolidine-3,4-diimine.

Molecular Properties

Compound Name4-N-methyl-3-N-[2-[(3-methyl-2-pyridinyl)methylsulfanyl]ethyl]-1,1-dioxo-1,2,5-thiadiazolidine-3,4-diimine
PubChem CID135849632
Molecular FormulaC12H17N5O2S2
Molecular Weight327.44 g/mol
Exact Mass327.08
IUPAC Name4-N-methyl-3-N-[2-[(3-methyl-2-pyridinyl)methylsulfanyl]ethyl]-1,1-dioxo-1,2,5-thiadiazolidine-3,4-diimine
SMILESC/N=C1\NS(=O)(=O)N\C1=N\CCSCc1ncccc1C
InChIInChI=1S/C12H17N5O2S2/c1-9-4-3-5-14-10(9)8-20-7-6-15-12-11(13-2)16-21(18,19)17-12/h3-5H,6-8H2,1-2H3,(H,13,16)(H,15,17)
InChIKeySLECQMDRBRLCOU-UHFFFAOYSA-N
XLogP0.49
TPSA95.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.44
LogP ≤ 50.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[(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-(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
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
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
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-(pyridin-3-ylmethylimino)-1,2,5-thiadiazolidin-3-ylidene]amino]ethylsulfanylmethyl]thiophen-2-yl]-N,N-dimethylmethanamine
CID 135702432
2-ethyl-4-[(3-methyl-2-pyridinyl)methylsulfanylmethyl]-1,3-thiazole
CID 75516779
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
S-[(3-methyl-2-pyridinyl)methyl] propanethioate
CID 14109335
1-cyano-2-methyl-3-[2-[(3-methyl-2-pyridinyl)methylsulfanyl]ethyl]guanidine
CID 54562880
(3-methyl-2-pyridinyl)methyl carbamimidothioate
CID 112651554

Frequently Asked Questions

What is the IUPAC name of 4-N-methyl-3-N-[2-[(3-methyl-2-pyridinyl)methylsulfanyl]ethyl]-1,1-dioxo-1,2,5-thiadiazolidine-3,4-diimine?
The IUPAC name of 4-N-methyl-3-N-[2-[(3-methyl-2-pyridinyl)methylsulfanyl]ethyl]-1,1-dioxo-1,2,5-thiadiazolidine-3,4-diimine (CID 135849632) is 4-N-methyl-3-N-[2-[(3-methyl-2-pyridinyl)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-2-pyridinyl)methylsulfanyl]ethyl]-1,1-dioxo-1,2,5-thiadiazolidine-3,4-diimine?
The canonical SMILES for 4-N-methyl-3-N-[2-[(3-methyl-2-pyridinyl)methylsulfanyl]ethyl]-1,1-dioxo-1,2,5-thiadiazolidine-3,4-diimine is C/N=C1\NS(=O)(=O)N\C1=N\CCSCc1ncccc1C.
What is the InChIKey of 4-N-methyl-3-N-[2-[(3-methyl-2-pyridinyl)methylsulfanyl]ethyl]-1,1-dioxo-1,2,5-thiadiazolidine-3,4-diimine?
The InChIKey is SLECQMDRBRLCOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5O2S2/c1-9-4-3-5-14-10(9)8-20-7-6-15-12-11(13-2)16-21(18,19)17-12/h3-5H,6-8H2,1-2H3,(H,13,16)(H,15,17).
What are the key properties of 4-N-methyl-3-N-[2-[(3-methyl-2-pyridinyl)methylsulfanyl]ethyl]-1,1-dioxo-1,2,5-thiadiazolidine-3,4-diimine?
4-N-methyl-3-N-[2-[(3-methyl-2-pyridinyl)methylsulfanyl]ethyl]-1,1-dioxo-1,2,5-thiadiazolidine-3,4-diimine has a molecular weight of 327.44 g/mol, XLogP of 0.49, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-methyl-3-N-[2-[(3-methyl-2-pyridinyl)methylsulfanyl]ethyl]-1,1-dioxo-1,2,5-thiadiazolidine-3,4-diimine is sourced from PubChem (CID 135849632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).