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

C13H23N5O2S2 — CID 50989045

IUPAC3-N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-4-N-methyl-1-oxo-2,5-dihydro-1,2,5-thiadiazole-3,4-diamine
SMILESCNC1=C(NCCSCc2ccc(CN(C)C)o2)NS(=O)N1
InChIInChI=1S/C13H23N5O2S2/c1-14-12-13(17-22(19)16-12)15-6-7-21-9-11-5-4-10(20-11)8-18(2)3/h4-5,14-17H,6-9H2,1-3H3
InChIKeyRMNSDNJTPTVTAJ-UHFFFAOYSA-N
MW345.49 g/mol
LogP0.28
Rot. Bonds9

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

3-N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-4-N-methyl-1-oxo-2,5-dihydro-1,2,5-thiadiazole-3,4-diamine (PubChem CID 50989045) has the molecular formula C13H23N5O2S2 and a molecular weight of 345.49 g/mol. Its IUPAC name is 3-N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-4-N-methyl-1-oxo-2,5-dihydro-1,2,5-thiadiazole-3,4-diamine.

Molecular Properties

Compound Name3-N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-4-N-methyl-1-oxo-2,5-dihydro-1,2,5-thiadiazole-3,4-diamine
PubChem CID50989045
Molecular FormulaC13H23N5O2S2
Molecular Weight345.49 g/mol
Exact Mass345.13
IUPAC Name3-N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-4-N-methyl-1-oxo-2,5-dihydro-1,2,5-thiadiazole-3,4-diamine
SMILESCNC1=C(NCCSCc2ccc(CN(C)C)o2)NS(=O)N1
InChIInChI=1S/C13H23N5O2S2/c1-14-12-13(17-22(19)16-12)15-6-7-21-9-11-5-4-10(20-11)8-18(2)3/h4-5,14-17H,6-9H2,1-3H3
InChIKeyRMNSDNJTPTVTAJ-UHFFFAOYSA-N
XLogP0.28
TPSA81.57 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.49
LogP ≤ 50.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-4-N-methyl-1-oxo-2,5-dihydro-1,2,5-thiadiazole-3,4-diamine with MolForge

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Related Compounds

3-N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-4-N-ethyl-1-oxo-1,2,5-thiadiazole-3,4-diamine
CID 15961201
3-N,4-N-bis[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-1,2,5-oxadiazole-3,4-diamine
CID 14434275
3-N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-4-N-octyl-1-oxo-1,2,5-thiadiazole-3,4-diamine
CID 15959505
N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-5-methylpyrimidin-2-amine
CID 72886323
3-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethylamino]-4-methoxycyclobut-3-ene-1,2-dione
CID 21283053
4-amino-3-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethylamino]-1-oxo-1,2-thiazole-5-carboxylic acid
CID 19806672
5-N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-1,2,4-oxadiazole-3,5-diamine
CID 13486642
2-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethylamino]-5-[[5-[(dimethylamino)methyl]thiophen-2-yl]methyl]-1H-pyrimidin-6-one
CID 13137355
4-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]-1-N'-[2-[[5-(methylaminomethyl)furan-2-yl]methylsulfanyl]ethyl]-2-nitrobut-1-ene-1,1-diamine
CID 70537264
calcium;acetic acid;(Z)-1-N'-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-1-N-methyl-2-nitroethene-1,1-diamine
CID 173157323
N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]pyridine-3-carboxamide
CID 12831860
azane;1-[5-(ethylsulfanylmethyl)furan-2-yl]-N,N-dimethylmethanamine
CID 21285273

Frequently Asked Questions

What is the IUPAC name of 3-N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-4-N-methyl-1-oxo-2,5-dihydro-1,2,5-thiadiazole-3,4-diamine?
The IUPAC name of 3-N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-4-N-methyl-1-oxo-2,5-dihydro-1,2,5-thiadiazole-3,4-diamine (CID 50989045) is 3-N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-4-N-methyl-1-oxo-2,5-dihydro-1,2,5-thiadiazole-3,4-diamine.
What is the SMILES notation for 3-N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-4-N-methyl-1-oxo-2,5-dihydro-1,2,5-thiadiazole-3,4-diamine?
The canonical SMILES for 3-N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-4-N-methyl-1-oxo-2,5-dihydro-1,2,5-thiadiazole-3,4-diamine is CNC1=C(NCCSCc2ccc(CN(C)C)o2)NS(=O)N1.
What is the InChIKey of 3-N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-4-N-methyl-1-oxo-2,5-dihydro-1,2,5-thiadiazole-3,4-diamine?
The InChIKey is RMNSDNJTPTVTAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N5O2S2/c1-14-12-13(17-22(19)16-12)15-6-7-21-9-11-5-4-10(20-11)8-18(2)3/h4-5,14-17H,6-9H2,1-3H3.
What are the key properties of 3-N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-4-N-methyl-1-oxo-2,5-dihydro-1,2,5-thiadiazole-3,4-diamine?
3-N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-4-N-methyl-1-oxo-2,5-dihydro-1,2,5-thiadiazole-3,4-diamine has a molecular weight of 345.49 g/mol, XLogP of 0.28, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-4-N-methyl-1-oxo-2,5-dihydro-1,2,5-thiadiazole-3,4-diamine is sourced from PubChem (CID 50989045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).