4-[3-[5-[(dimethylamino)methyl]thiophen-3-yl]oxypropylimino]-1-oxido-1,2,5-thiadiazol-1-ium-3-amine

C12H19N5O2S2 — CID 173412255

IUPAC4-[3-[5-[(dimethylamino)methyl]thiophen-3-yl]oxypropylimino]-1-oxido-1,2,5-thiadiazol-1-ium-3-amine
SMILESCN(C)Cc1cc(OCCC/N=c2\[nH][s+]([O-])nc2N)cs1
InChIInChI=1S/C12H19N5O2S2/c1-17(2)7-10-6-9(8-20-10)19-5-3-4-14-12-11(13)15-21(18)16-12/h6,8H,3-5,7H2,1-2H3,(H2,13,15)(H,14,16)
InChIKeyNBGRTVUJNQQBDR-UHFFFAOYSA-N
MW329.45 g/mol
LogP1.21
Rot. Bonds7

About 4-[3-[5-[(dimethylamino)methyl]thiophen-3-yl]oxypropylimino]-1-oxido-1,2,5-thiadiazol-1-ium-3-amine

4-[3-[5-[(dimethylamino)methyl]thiophen-3-yl]oxypropylimino]-1-oxido-1,2,5-thiadiazol-1-ium-3-amine (PubChem CID 173412255) has the molecular formula C12H19N5O2S2 and a molecular weight of 329.45 g/mol. Its IUPAC name is 4-[3-[5-[(dimethylamino)methyl]thiophen-3-yl]oxypropylimino]-1-oxido-1,2,5-thiadiazol-1-ium-3-amine.

Molecular Properties

Compound Name4-[3-[5-[(dimethylamino)methyl]thiophen-3-yl]oxypropylimino]-1-oxido-1,2,5-thiadiazol-1-ium-3-amine
PubChem CID173412255
Molecular FormulaC12H19N5O2S2
Molecular Weight329.45 g/mol
Exact Mass329.10
IUPAC Name4-[3-[5-[(dimethylamino)methyl]thiophen-3-yl]oxypropylimino]-1-oxido-1,2,5-thiadiazol-1-ium-3-amine
SMILESCN(C)Cc1cc(OCCC/N=c2\[nH][s+]([O-])nc2N)cs1
InChIInChI=1S/C12H19N5O2S2/c1-17(2)7-10-6-9(8-20-10)19-5-3-4-14-12-11(13)15-21(18)16-12/h6,8H,3-5,7H2,1-2H3,(H2,13,15)(H,14,16)
InChIKeyNBGRTVUJNQQBDR-UHFFFAOYSA-N
XLogP1.21
TPSA102.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.45
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[5-[(dimethylamino)methyl]thiophen-3-yl]oxypropylimino]-1-oxido-1,2,5-thiadiazol-1-ium-3-amine?
The IUPAC name of 4-[3-[5-[(dimethylamino)methyl]thiophen-3-yl]oxypropylimino]-1-oxido-1,2,5-thiadiazol-1-ium-3-amine (CID 173412255) is 4-[3-[5-[(dimethylamino)methyl]thiophen-3-yl]oxypropylimino]-1-oxido-1,2,5-thiadiazol-1-ium-3-amine.
What is the SMILES notation for 4-[3-[5-[(dimethylamino)methyl]thiophen-3-yl]oxypropylimino]-1-oxido-1,2,5-thiadiazol-1-ium-3-amine?
The canonical SMILES for 4-[3-[5-[(dimethylamino)methyl]thiophen-3-yl]oxypropylimino]-1-oxido-1,2,5-thiadiazol-1-ium-3-amine is CN(C)Cc1cc(OCCC/N=c2\[nH][s+]([O-])nc2N)cs1.
What is the InChIKey of 4-[3-[5-[(dimethylamino)methyl]thiophen-3-yl]oxypropylimino]-1-oxido-1,2,5-thiadiazol-1-ium-3-amine?
The InChIKey is NBGRTVUJNQQBDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N5O2S2/c1-17(2)7-10-6-9(8-20-10)19-5-3-4-14-12-11(13)15-21(18)16-12/h6,8H,3-5,7H2,1-2H3,(H2,13,15)(H,14,16).
What are the key properties of 4-[3-[5-[(dimethylamino)methyl]thiophen-3-yl]oxypropylimino]-1-oxido-1,2,5-thiadiazol-1-ium-3-amine?
4-[3-[5-[(dimethylamino)methyl]thiophen-3-yl]oxypropylimino]-1-oxido-1,2,5-thiadiazol-1-ium-3-amine has a molecular weight of 329.45 g/mol, XLogP of 1.21, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[5-[(dimethylamino)methyl]thiophen-3-yl]oxypropylimino]-1-oxido-1,2,5-thiadiazol-1-ium-3-amine is sourced from PubChem (CID 173412255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).