3-N-[2-[[5-[(dimethylamino)methyl]-4-methylthiophen-2-yl]methylsulfanyl]ethyl]-1-oxo-1,2,5-thiadiazole-3,4-diamine

C13H21N5OS3 — CID 23312524

IUPAC3-N-[2-[[5-[(dimethylamino)methyl]-4-methylthiophen-2-yl]methylsulfanyl]ethyl]-1-oxo-1,2,5-thiadiazole-3,4-diamine
SMILESCc1cc(CSCCNC2=NS(=O)N=C2N)sc1CN(C)C
InChIInChI=1S/C13H21N5OS3/c1-9-6-10(21-11(9)7-18(2)3)8-20-5-4-15-13-12(14)16-22(19)17-13/h6H,4-5,7-8H2,1-3H3,(H2,14,16)(H,15,17)
InChIKeyQTIIJRVSZNLTMJ-UHFFFAOYSA-N
MW359.55 g/mol
LogP1.29
Rot. Bonds7

About 3-N-[2-[[5-[(dimethylamino)methyl]-4-methylthiophen-2-yl]methylsulfanyl]ethyl]-1-oxo-1,2,5-thiadiazole-3,4-diamine

3-N-[2-[[5-[(dimethylamino)methyl]-4-methylthiophen-2-yl]methylsulfanyl]ethyl]-1-oxo-1,2,5-thiadiazole-3,4-diamine (PubChem CID 23312524) has the molecular formula C13H21N5OS3 and a molecular weight of 359.55 g/mol. Its IUPAC name is 3-N-[2-[[5-[(dimethylamino)methyl]-4-methylthiophen-2-yl]methylsulfanyl]ethyl]-1-oxo-1,2,5-thiadiazole-3,4-diamine.

Molecular Properties

Compound Name3-N-[2-[[5-[(dimethylamino)methyl]-4-methylthiophen-2-yl]methylsulfanyl]ethyl]-1-oxo-1,2,5-thiadiazole-3,4-diamine
PubChem CID23312524
Molecular FormulaC13H21N5OS3
Molecular Weight359.55 g/mol
Exact Mass359.09
IUPAC Name3-N-[2-[[5-[(dimethylamino)methyl]-4-methylthiophen-2-yl]methylsulfanyl]ethyl]-1-oxo-1,2,5-thiadiazole-3,4-diamine
SMILESCc1cc(CSCCNC2=NS(=O)N=C2N)sc1CN(C)C
InChIInChI=1S/C13H21N5OS3/c1-9-6-10(21-11(9)7-18(2)3)8-20-5-4-15-13-12(14)16-22(19)17-13/h6H,4-5,7-8H2,1-3H3,(H2,14,16)(H,15,17)
InChIKeyQTIIJRVSZNLTMJ-UHFFFAOYSA-N
XLogP1.29
TPSA83.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.55
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4,5-dihydro-2-(3-methyl-2-thienyl)-1H-imidazole
CID 14964720
4-[2-[[5-[(Dimethylamino)methyl]thiophen-2-yl]methylsulfanyl]ethylimino]-1-oxido-1,2,5-thiadiazol-1-ium-3-amine
CID 136023348
N,N-Dimethyl-N'-[(3-methyl-2-thienyl)methyl]-1,2-ethanediamine
CID 4720499
N,N-diethyl-N'-[(3-methylthiophen-2-yl)methyl]ethane-1,2-diamine
CID 4720500
N~1~,N~1~-dimethyl-1-(3-methyl-2-thienyl)-N~2~-(tetrahydro-2H-thiopyran-4-yl)ethane-1,2-diamine
CID 50953416
2-[[4-[(Dimethylamino)methyl]-5-methylthiophen-2-yl]methylsulfanyl]ethanamine
CID 12926532
2-{[5-(Dimethylamino)methyl-4-methyl-2-thienyl]methylthio}ethylamine
CID 12926534
2-N'-[2-[[5-[(dimethylamino)methyl]thiophen-3-yl]methylsulfanyl]ethyl]ethanediimidamide
CID 13313682
2-N'-[2-[[5-[(dimethylamino)methyl]-4-methylthiophen-2-yl]methylsulfanyl]ethyl]ethanediimidamide
CID 13458065
N-{2-[(5-Dimethylaminomethyl-4-methyl-2-thienyl)methylthio]ethyl}ethanediimidamide trihydrochloride
CID 13458066
2-(2,5-dimethylthiophen-3-yl)-4,5-dihydro-1H-imidazole
CID 15135809
3-N-[2-[[5-[(dimethylamino)methyl]thiophen-2-yl]methylsulfanyl]ethyl]-4-N-methyl-1-oxo-1,2,5-thiadiazole-3,4-diamine
CID 15961204

Frequently Asked Questions

What is the IUPAC name of 3-N-[2-[[5-[(dimethylamino)methyl]-4-methylthiophen-2-yl]methylsulfanyl]ethyl]-1-oxo-1,2,5-thiadiazole-3,4-diamine?
The IUPAC name of 3-N-[2-[[5-[(dimethylamino)methyl]-4-methylthiophen-2-yl]methylsulfanyl]ethyl]-1-oxo-1,2,5-thiadiazole-3,4-diamine (CID 23312524) is 3-N-[2-[[5-[(dimethylamino)methyl]-4-methylthiophen-2-yl]methylsulfanyl]ethyl]-1-oxo-1,2,5-thiadiazole-3,4-diamine.
What is the SMILES notation for 3-N-[2-[[5-[(dimethylamino)methyl]-4-methylthiophen-2-yl]methylsulfanyl]ethyl]-1-oxo-1,2,5-thiadiazole-3,4-diamine?
The canonical SMILES for 3-N-[2-[[5-[(dimethylamino)methyl]-4-methylthiophen-2-yl]methylsulfanyl]ethyl]-1-oxo-1,2,5-thiadiazole-3,4-diamine is Cc1cc(CSCCNC2=NS(=O)N=C2N)sc1CN(C)C.
What is the InChIKey of 3-N-[2-[[5-[(dimethylamino)methyl]-4-methylthiophen-2-yl]methylsulfanyl]ethyl]-1-oxo-1,2,5-thiadiazole-3,4-diamine?
The InChIKey is QTIIJRVSZNLTMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N5OS3/c1-9-6-10(21-11(9)7-18(2)3)8-20-5-4-15-13-12(14)16-22(19)17-13/h6H,4-5,7-8H2,1-3H3,(H2,14,16)(H,15,17).
What are the key properties of 3-N-[2-[[5-[(dimethylamino)methyl]-4-methylthiophen-2-yl]methylsulfanyl]ethyl]-1-oxo-1,2,5-thiadiazole-3,4-diamine?
3-N-[2-[[5-[(dimethylamino)methyl]-4-methylthiophen-2-yl]methylsulfanyl]ethyl]-1-oxo-1,2,5-thiadiazole-3,4-diamine has a molecular weight of 359.55 g/mol, XLogP of 1.29, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[2-[[5-[(dimethylamino)methyl]-4-methylthiophen-2-yl]methylsulfanyl]ethyl]-1-oxo-1,2,5-thiadiazole-3,4-diamine is sourced from PubChem (CID 23312524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).