N-(3-methyl-2-pyrrolidin-1-ylbutyl)thian-4-amine

C14H28N2S — CID 43428248

IUPACN-(3-methyl-2-pyrrolidin-1-ylbutyl)thian-4-amine
SMILESCC(C)C(CNC1CCSCC1)N1CCCC1
InChIInChI=1S/C14H28N2S/c1-12(2)14(16-7-3-4-8-16)11-15-13-5-9-17-10-6-13/h12-15H,3-11H2,1-2H3
InChIKeyFBNKTPAADKQICR-UHFFFAOYSA-N
MW256.46 g/mol
LogP2.59
Rot. Bonds5

About N-(3-methyl-2-pyrrolidin-1-ylbutyl)thian-4-amine

N-(3-methyl-2-pyrrolidin-1-ylbutyl)thian-4-amine (PubChem CID 43428248) has the molecular formula C14H28N2S and a molecular weight of 256.46 g/mol. Its IUPAC name is N-(3-methyl-2-pyrrolidin-1-ylbutyl)thian-4-amine.

Molecular Properties

Compound NameN-(3-methyl-2-pyrrolidin-1-ylbutyl)thian-4-amine
PubChem CID43428248
Molecular FormulaC14H28N2S
Molecular Weight256.46 g/mol
Exact Mass256.20
IUPAC NameN-(3-methyl-2-pyrrolidin-1-ylbutyl)thian-4-amine
SMILESCC(C)C(CNC1CCSCC1)N1CCCC1
InChIInChI=1S/C14H28N2S/c1-12(2)14(16-7-3-4-8-16)11-15-13-5-9-17-10-6-13/h12-15H,3-11H2,1-2H3
InChIKeyFBNKTPAADKQICR-UHFFFAOYSA-N
XLogP2.59
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.46
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(3-methyl-2-pyrrolidin-1-ylbutyl)thian-4-amine?
The IUPAC name of N-(3-methyl-2-pyrrolidin-1-ylbutyl)thian-4-amine (CID 43428248) is N-(3-methyl-2-pyrrolidin-1-ylbutyl)thian-4-amine.
What is the SMILES notation for N-(3-methyl-2-pyrrolidin-1-ylbutyl)thian-4-amine?
The canonical SMILES for N-(3-methyl-2-pyrrolidin-1-ylbutyl)thian-4-amine is CC(C)C(CNC1CCSCC1)N1CCCC1.
What is the InChIKey of N-(3-methyl-2-pyrrolidin-1-ylbutyl)thian-4-amine?
The InChIKey is FBNKTPAADKQICR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N2S/c1-12(2)14(16-7-3-4-8-16)11-15-13-5-9-17-10-6-13/h12-15H,3-11H2,1-2H3.
What are the key properties of N-(3-methyl-2-pyrrolidin-1-ylbutyl)thian-4-amine?
N-(3-methyl-2-pyrrolidin-1-ylbutyl)thian-4-amine has a molecular weight of 256.46 g/mol, XLogP of 2.59, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methyl-2-pyrrolidin-1-ylbutyl)thian-4-amine is sourced from PubChem (CID 43428248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).