N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]-2,1,3-benzoselenadiazol-4-amine

C13H13N3OSSe — CID 43784911

IUPACN-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]-2,1,3-benzoselenadiazol-4-amine
SMILESCSCc1ccc(CNc2cccc3n[se]nc23)o1
InChIInChI=1S/C13H13N3OSSe/c1-18-8-10-6-5-9(17-10)7-14-11-3-2-4-12-13(11)16-19-15-12/h2-6,14H,7-8H2,1H3
InChIKeyDPVHKQHGURBZBZ-UHFFFAOYSA-N
MW338.29 g/mol
LogP2.75
Rot. Bonds5

About N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]-2,1,3-benzoselenadiazol-4-amine

N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]-2,1,3-benzoselenadiazol-4-amine (PubChem CID 43784911) has the molecular formula C13H13N3OSSe and a molecular weight of 338.29 g/mol. Its IUPAC name is N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]-2,1,3-benzoselenadiazol-4-amine.

Molecular Properties

Compound NameN-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]-2,1,3-benzoselenadiazol-4-amine
PubChem CID43784911
Molecular FormulaC13H13N3OSSe
Molecular Weight338.29 g/mol
Exact Mass338.99
IUPAC NameN-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]-2,1,3-benzoselenadiazol-4-amine
SMILESCSCc1ccc(CNc2cccc3n[se]nc23)o1
InChIInChI=1S/C13H13N3OSSe/c1-18-8-10-6-5-9(17-10)7-14-11-3-2-4-12-13(11)16-19-15-12/h2-6,14H,7-8H2,1H3
InChIKeyDPVHKQHGURBZBZ-UHFFFAOYSA-N
XLogP2.75
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.29
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(5-methylthiophen-2-yl)methyl]-2,1,3-benzoselenadiazol-4-amine
CID 43715827
N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]-1H-indazol-7-amine
CID 43788162
2-[[5-(methylsulfanylmethyl)furan-2-yl]methylamino]benzonitrile
CID 43762446
2-N,2-N-dimethyl-3-N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]pyridine-2,3-diamine
CID 43784242
N-prop-2-ynyl-2,1,3-benzoselenadiazol-4-amine
CID 63951477
N-methyl-2-[[5-(methylsulfanylmethyl)furan-2-yl]methylamino]benzenesulfonamide
CID 43792036
N-methyl-2,1,3-benzoselenadiazol-4-amine
CID 63091978
2,4,5-trifluoro-N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]aniline
CID 55118351
3-methyl-N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]aniline
CID 43755673
4-[(2,1,3-benzoselenadiazol-4-ylamino)methyl]benzene-1,3-diol
CID 43715923
N-(1,3-thiazol-4-ylmethyl)-2,1,3-benzoselenadiazol-4-amine
CID 60690748
3-[[5-(methylsulfanylmethyl)furan-2-yl]methylamino]phenol
CID 43771076

Frequently Asked Questions

What is the IUPAC name of N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]-2,1,3-benzoselenadiazol-4-amine?
The IUPAC name of N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]-2,1,3-benzoselenadiazol-4-amine (CID 43784911) is N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]-2,1,3-benzoselenadiazol-4-amine.
What is the SMILES notation for N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]-2,1,3-benzoselenadiazol-4-amine?
The canonical SMILES for N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]-2,1,3-benzoselenadiazol-4-amine is CSCc1ccc(CNc2cccc3n[se]nc23)o1.
What is the InChIKey of N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]-2,1,3-benzoselenadiazol-4-amine?
The InChIKey is DPVHKQHGURBZBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3OSSe/c1-18-8-10-6-5-9(17-10)7-14-11-3-2-4-12-13(11)16-19-15-12/h2-6,14H,7-8H2,1H3.
What are the key properties of N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]-2,1,3-benzoselenadiazol-4-amine?
N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]-2,1,3-benzoselenadiazol-4-amine has a molecular weight of 338.29 g/mol, XLogP of 2.75, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]-2,1,3-benzoselenadiazol-4-amine is sourced from PubChem (CID 43784911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).