N-(3-methylbut-2-enyl)-1-benzothiophen-5-amine

C13H15NS — CID 107900022

IUPACN-(3-methylbut-2-enyl)-1-benzothiophen-5-amine
SMILESCC(C)=CCNc1ccc2sccc2c1
InChIInChI=1S/C13H15NS/c1-10(2)5-7-14-12-3-4-13-11(9-12)6-8-15-13/h3-6,8-9,14H,7H2,1-2H3
InChIKeyPGNVAUYSUVUWCM-UHFFFAOYSA-N
MW217.34 g/mol
LogP4.28
Rot. Bonds3

About N-(3-methylbut-2-enyl)-1-benzothiophen-5-amine

N-(3-methylbut-2-enyl)-1-benzothiophen-5-amine (PubChem CID 107900022) has the molecular formula C13H15NS and a molecular weight of 217.34 g/mol. Its IUPAC name is N-(3-methylbut-2-enyl)-1-benzothiophen-5-amine.

Molecular Properties

Compound NameN-(3-methylbut-2-enyl)-1-benzothiophen-5-amine
PubChem CID107900022
Molecular FormulaC13H15NS
Molecular Weight217.34 g/mol
Exact Mass217.09
IUPAC NameN-(3-methylbut-2-enyl)-1-benzothiophen-5-amine
SMILESCC(C)=CCNc1ccc2sccc2c1
InChIInChI=1S/C13H15NS/c1-10(2)5-7-14-12-3-4-13-11(9-12)6-8-15-13/h3-6,8-9,14H,7H2,1-2H3
InChIKeyPGNVAUYSUVUWCM-UHFFFAOYSA-N
XLogP4.28
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.34
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3-methylbut-2-enyl)-1-benzothiophen-5-amine?
The IUPAC name of N-(3-methylbut-2-enyl)-1-benzothiophen-5-amine (CID 107900022) is N-(3-methylbut-2-enyl)-1-benzothiophen-5-amine.
What is the SMILES notation for N-(3-methylbut-2-enyl)-1-benzothiophen-5-amine?
The canonical SMILES for N-(3-methylbut-2-enyl)-1-benzothiophen-5-amine is CC(C)=CCNc1ccc2sccc2c1.
What is the InChIKey of N-(3-methylbut-2-enyl)-1-benzothiophen-5-amine?
The InChIKey is PGNVAUYSUVUWCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NS/c1-10(2)5-7-14-12-3-4-13-11(9-12)6-8-15-13/h3-6,8-9,14H,7H2,1-2H3.
What are the key properties of N-(3-methylbut-2-enyl)-1-benzothiophen-5-amine?
N-(3-methylbut-2-enyl)-1-benzothiophen-5-amine has a molecular weight of 217.34 g/mol, XLogP of 4.28, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylbut-2-enyl)-1-benzothiophen-5-amine is sourced from PubChem (CID 107900022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).