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

C12H19N5OS3 — CID 23312529

IUPAC3-N-[2-[[5-[(dimethylamino)methyl]thiophen-3-yl]methylsulfanyl]ethyl]-1-oxo-1,2,5-thiadiazole-3,4-diamine
SMILESCN(C)Cc1cc(CSCCNC2=NS(=O)N=C2N)cs1
InChIInChI=1S/C12H19N5OS3/c1-17(2)6-10-5-9(8-20-10)7-19-4-3-14-12-11(13)15-21(18)16-12/h5,8H,3-4,6-7H2,1-2H3,(H2,13,15)(H,14,16)
InChIKeyBAIOIUXJZQHHST-UHFFFAOYSA-N
MW345.52 g/mol
LogP0.98
Rot. Bonds7

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

3-N-[2-[[5-[(dimethylamino)methyl]thiophen-3-yl]methylsulfanyl]ethyl]-1-oxo-1,2,5-thiadiazole-3,4-diamine (PubChem CID 23312529) has the molecular formula C12H19N5OS3 and a molecular weight of 345.52 g/mol. Its IUPAC name is 3-N-[2-[[5-[(dimethylamino)methyl]thiophen-3-yl]methylsulfanyl]ethyl]-1-oxo-1,2,5-thiadiazole-3,4-diamine.

Molecular Properties

Compound Name3-N-[2-[[5-[(dimethylamino)methyl]thiophen-3-yl]methylsulfanyl]ethyl]-1-oxo-1,2,5-thiadiazole-3,4-diamine
PubChem CID23312529
Molecular FormulaC12H19N5OS3
Molecular Weight345.52 g/mol
Exact Mass345.08
IUPAC Name3-N-[2-[[5-[(dimethylamino)methyl]thiophen-3-yl]methylsulfanyl]ethyl]-1-oxo-1,2,5-thiadiazole-3,4-diamine
SMILESCN(C)Cc1cc(CSCCNC2=NS(=O)N=C2N)cs1
InChIInChI=1S/C12H19N5OS3/c1-17(2)6-10-5-9(8-20-10)7-19-4-3-14-12-11(13)15-21(18)16-12/h5,8H,3-4,6-7H2,1-2H3,(H2,13,15)(H,14,16)
InChIKeyBAIOIUXJZQHHST-UHFFFAOYSA-N
XLogP0.98
TPSA83.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.52
LogP ≤ 50.98
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
1-({4-[(1E)-pent-1-en-1-yl]-2-thienyl}methyl)piperazine
CID 56716320
2-(3-methylsulfanylthiophen-2-yl)-4,5-dihydro-1H-imidazole
CID 15723756
2-[(5-Dimethylaminomethyl-3-thienyl)methylthio]ethylamine
CID 12926501
2-N'-[2-[[5-[(dimethylamino)methyl]thiophen-3-yl]methylsulfanyl]ethyl]ethanediimidamide
CID 13313682
N-{2-[(5-dimethylaminomethyl-3-thienyl)methylthio)ethyl}-ethanediimidamide trihydrochloride
CID 13313683
2-N'-[2-[[5-(piperidin-1-ylmethyl)thiophen-3-yl]methylsulfanyl]ethyl]ethanediimidamide
CID 13313684
3-N-[2-[[5-[(dimethylamino)methyl]thiophen-3-yl]methylsulfanyl]ethyl]-1,2,5-thiadiazole-3,4-diamine
CID 13313695
2-N'-[2-[[5-[(dimethylamino)methyl]-4-methylthiophen-2-yl]methylsulfanyl]ethyl]ethanediimidamide
CID 13458065

Frequently Asked Questions

What is the IUPAC name of 3-N-[2-[[5-[(dimethylamino)methyl]thiophen-3-yl]methylsulfanyl]ethyl]-1-oxo-1,2,5-thiadiazole-3,4-diamine?
The IUPAC name of 3-N-[2-[[5-[(dimethylamino)methyl]thiophen-3-yl]methylsulfanyl]ethyl]-1-oxo-1,2,5-thiadiazole-3,4-diamine (CID 23312529) is 3-N-[2-[[5-[(dimethylamino)methyl]thiophen-3-yl]methylsulfanyl]ethyl]-1-oxo-1,2,5-thiadiazole-3,4-diamine.
What is the SMILES notation for 3-N-[2-[[5-[(dimethylamino)methyl]thiophen-3-yl]methylsulfanyl]ethyl]-1-oxo-1,2,5-thiadiazole-3,4-diamine?
The canonical SMILES for 3-N-[2-[[5-[(dimethylamino)methyl]thiophen-3-yl]methylsulfanyl]ethyl]-1-oxo-1,2,5-thiadiazole-3,4-diamine is CN(C)Cc1cc(CSCCNC2=NS(=O)N=C2N)cs1.
What is the InChIKey of 3-N-[2-[[5-[(dimethylamino)methyl]thiophen-3-yl]methylsulfanyl]ethyl]-1-oxo-1,2,5-thiadiazole-3,4-diamine?
The InChIKey is BAIOIUXJZQHHST-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N5OS3/c1-17(2)6-10-5-9(8-20-10)7-19-4-3-14-12-11(13)15-21(18)16-12/h5,8H,3-4,6-7H2,1-2H3,(H2,13,15)(H,14,16).
What are the key properties of 3-N-[2-[[5-[(dimethylamino)methyl]thiophen-3-yl]methylsulfanyl]ethyl]-1-oxo-1,2,5-thiadiazole-3,4-diamine?
3-N-[2-[[5-[(dimethylamino)methyl]thiophen-3-yl]methylsulfanyl]ethyl]-1-oxo-1,2,5-thiadiazole-3,4-diamine has a molecular weight of 345.52 g/mol, XLogP of 0.98, 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]thiophen-3-yl]methylsulfanyl]ethyl]-1-oxo-1,2,5-thiadiazole-3,4-diamine is sourced from PubChem (CID 23312529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).