N-(2-methylpentyl)-3,4-dihydro-2H-thiochromen-4-amine

C15H23NS — CID 43740196

IUPACN-(2-methylpentyl)-3,4-dihydro-2H-thiochromen-4-amine
SMILESCCCC(C)CNC1CCSc2ccccc21
InChIInChI=1S/C15H23NS/c1-3-6-12(2)11-16-14-9-10-17-15-8-5-4-7-13(14)15/h4-5,7-8,12,14,16H,3,6,9-11H2,1-2H3
InChIKeyXQUDXQGQJYTZLR-UHFFFAOYSA-N
MW249.42 g/mol
LogP4.25
Rot. Bonds5

About N-(2-methylpentyl)-3,4-dihydro-2H-thiochromen-4-amine

N-(2-methylpentyl)-3,4-dihydro-2H-thiochromen-4-amine (PubChem CID 43740196) has the molecular formula C15H23NS and a molecular weight of 249.42 g/mol. Its IUPAC name is N-(2-methylpentyl)-3,4-dihydro-2H-thiochromen-4-amine.

Molecular Properties

Compound NameN-(2-methylpentyl)-3,4-dihydro-2H-thiochromen-4-amine
PubChem CID43740196
Molecular FormulaC15H23NS
Molecular Weight249.42 g/mol
Exact Mass249.16
IUPAC NameN-(2-methylpentyl)-3,4-dihydro-2H-thiochromen-4-amine
SMILESCCCC(C)CNC1CCSc2ccccc21
InChIInChI=1S/C15H23NS/c1-3-6-12(2)11-16-14-9-10-17-15-8-5-4-7-13(14)15/h4-5,7-8,12,14,16H,3,6,9-11H2,1-2H3
InChIKeyXQUDXQGQJYTZLR-UHFFFAOYSA-N
XLogP4.25
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.42
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-(2-methylpentyl)-3,4-dihydro-2H-thiochromen-4-amine?
The IUPAC name of N-(2-methylpentyl)-3,4-dihydro-2H-thiochromen-4-amine (CID 43740196) is N-(2-methylpentyl)-3,4-dihydro-2H-thiochromen-4-amine.
What is the SMILES notation for N-(2-methylpentyl)-3,4-dihydro-2H-thiochromen-4-amine?
The canonical SMILES for N-(2-methylpentyl)-3,4-dihydro-2H-thiochromen-4-amine is CCCC(C)CNC1CCSc2ccccc21.
What is the InChIKey of N-(2-methylpentyl)-3,4-dihydro-2H-thiochromen-4-amine?
The InChIKey is XQUDXQGQJYTZLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NS/c1-3-6-12(2)11-16-14-9-10-17-15-8-5-4-7-13(14)15/h4-5,7-8,12,14,16H,3,6,9-11H2,1-2H3.
What are the key properties of N-(2-methylpentyl)-3,4-dihydro-2H-thiochromen-4-amine?
N-(2-methylpentyl)-3,4-dihydro-2H-thiochromen-4-amine has a molecular weight of 249.42 g/mol, XLogP of 4.25, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylpentyl)-3,4-dihydro-2H-thiochromen-4-amine is sourced from PubChem (CID 43740196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).