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

C12H11N3SSe — CID 43715827

IUPACN-[(5-methylthiophen-2-yl)methyl]-2,1,3-benzoselenadiazol-4-amine
SMILESCc1ccc(CNc2cccc3n[se]nc23)s1
InChIInChI=1S/C12H11N3SSe/c1-8-5-6-9(16-8)7-13-10-3-2-4-11-12(10)15-17-14-11/h2-6,13H,7H2,1H3
InChIKeyMUGHFTWHCMYYOY-UHFFFAOYSA-N
MW308.27 g/mol
LogP2.67
Rot. Bonds3

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

N-[(5-methylthiophen-2-yl)methyl]-2,1,3-benzoselenadiazol-4-amine (PubChem CID 43715827) has the molecular formula C12H11N3SSe and a molecular weight of 308.27 g/mol. Its IUPAC name is N-[(5-methylthiophen-2-yl)methyl]-2,1,3-benzoselenadiazol-4-amine.

Molecular Properties

Compound NameN-[(5-methylthiophen-2-yl)methyl]-2,1,3-benzoselenadiazol-4-amine
PubChem CID43715827
Molecular FormulaC12H11N3SSe
Molecular Weight308.27 g/mol
Exact Mass308.98
IUPAC NameN-[(5-methylthiophen-2-yl)methyl]-2,1,3-benzoselenadiazol-4-amine
SMILESCc1ccc(CNc2cccc3n[se]nc23)s1
InChIInChI=1S/C12H11N3SSe/c1-8-5-6-9(16-8)7-13-10-3-2-4-11-12(10)15-17-14-11/h2-6,13H,7H2,1H3
InChIKeyMUGHFTWHCMYYOY-UHFFFAOYSA-N
XLogP2.67
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.27
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(5-methylthiophen-2-yl)methyl]-2,1,3-benzoselenadiazol-4-amine?
The IUPAC name of N-[(5-methylthiophen-2-yl)methyl]-2,1,3-benzoselenadiazol-4-amine (CID 43715827) is N-[(5-methylthiophen-2-yl)methyl]-2,1,3-benzoselenadiazol-4-amine.
What is the SMILES notation for N-[(5-methylthiophen-2-yl)methyl]-2,1,3-benzoselenadiazol-4-amine?
The canonical SMILES for N-[(5-methylthiophen-2-yl)methyl]-2,1,3-benzoselenadiazol-4-amine is Cc1ccc(CNc2cccc3n[se]nc23)s1.
What is the InChIKey of N-[(5-methylthiophen-2-yl)methyl]-2,1,3-benzoselenadiazol-4-amine?
The InChIKey is MUGHFTWHCMYYOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3SSe/c1-8-5-6-9(16-8)7-13-10-3-2-4-11-12(10)15-17-14-11/h2-6,13H,7H2,1H3.
What are the key properties of N-[(5-methylthiophen-2-yl)methyl]-2,1,3-benzoselenadiazol-4-amine?
N-[(5-methylthiophen-2-yl)methyl]-2,1,3-benzoselenadiazol-4-amine has a molecular weight of 308.27 g/mol, XLogP of 2.67, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-methylthiophen-2-yl)methyl]-2,1,3-benzoselenadiazol-4-amine is sourced from PubChem (CID 43715827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).