N-(thiolan-2-ylmethyl)-3,4-dihydro-2H-pyrrol-5-amine

C9H16N2S — CID 80585402

IUPACN-(thiolan-2-ylmethyl)-3,4-dihydro-2H-pyrrol-5-amine
SMILESC1CN=C(NCC2CCCS2)C1
InChIInChI=1S/C9H16N2S/c1-4-9(10-5-1)11-7-8-3-2-6-12-8/h8H,1-7H2,(H,10,11)
InChIKeyRNZWCOHNNRJVIN-UHFFFAOYSA-N
MW184.31 g/mol
LogP1.66
Rot. Bonds2

About N-(thiolan-2-ylmethyl)-3,4-dihydro-2H-pyrrol-5-amine

N-(thiolan-2-ylmethyl)-3,4-dihydro-2H-pyrrol-5-amine (PubChem CID 80585402) has the molecular formula C9H16N2S and a molecular weight of 184.31 g/mol. Its IUPAC name is N-(thiolan-2-ylmethyl)-3,4-dihydro-2H-pyrrol-5-amine.

Molecular Properties

Compound NameN-(thiolan-2-ylmethyl)-3,4-dihydro-2H-pyrrol-5-amine
PubChem CID80585402
Molecular FormulaC9H16N2S
Molecular Weight184.31 g/mol
Exact Mass184.10
IUPAC NameN-(thiolan-2-ylmethyl)-3,4-dihydro-2H-pyrrol-5-amine
SMILESC1CN=C(NCC2CCCS2)C1
InChIInChI=1S/C9H16N2S/c1-4-9(10-5-1)11-7-8-3-2-6-12-8/h8H,1-7H2,(H,10,11)
InChIKeyRNZWCOHNNRJVIN-UHFFFAOYSA-N
XLogP1.66
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.31
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(thiolan-2-ylmethyl)-3,4-dihydro-2H-pyrrol-5-amine?
The IUPAC name of N-(thiolan-2-ylmethyl)-3,4-dihydro-2H-pyrrol-5-amine (CID 80585402) is N-(thiolan-2-ylmethyl)-3,4-dihydro-2H-pyrrol-5-amine.
What is the SMILES notation for N-(thiolan-2-ylmethyl)-3,4-dihydro-2H-pyrrol-5-amine?
The canonical SMILES for N-(thiolan-2-ylmethyl)-3,4-dihydro-2H-pyrrol-5-amine is C1CN=C(NCC2CCCS2)C1.
What is the InChIKey of N-(thiolan-2-ylmethyl)-3,4-dihydro-2H-pyrrol-5-amine?
The InChIKey is RNZWCOHNNRJVIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2S/c1-4-9(10-5-1)11-7-8-3-2-6-12-8/h8H,1-7H2,(H,10,11).
What are the key properties of N-(thiolan-2-ylmethyl)-3,4-dihydro-2H-pyrrol-5-amine?
N-(thiolan-2-ylmethyl)-3,4-dihydro-2H-pyrrol-5-amine has a molecular weight of 184.31 g/mol, XLogP of 1.66, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(thiolan-2-ylmethyl)-3,4-dihydro-2H-pyrrol-5-amine is sourced from PubChem (CID 80585402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).