N-[(1-propylpyrrol-2-yl)methyl]thiolan-3-amine

C12H20N2S — CID 103062608

IUPACN-[(1-propylpyrrol-2-yl)methyl]thiolan-3-amine
SMILESCCCn1cccc1CNC1CCSC1
InChIInChI=1S/C12H20N2S/c1-2-6-14-7-3-4-12(14)9-13-11-5-8-15-10-11/h3-4,7,11,13H,2,5-6,8-10H2,1H3
InChIKeyKLRCKZXTMUOQBX-UHFFFAOYSA-N
MW224.37 g/mol
LogP2.49
Rot. Bonds5

About N-[(1-propylpyrrol-2-yl)methyl]thiolan-3-amine

N-[(1-propylpyrrol-2-yl)methyl]thiolan-3-amine (PubChem CID 103062608) has the molecular formula C12H20N2S and a molecular weight of 224.37 g/mol. Its IUPAC name is N-[(1-propylpyrrol-2-yl)methyl]thiolan-3-amine.

Molecular Properties

Compound NameN-[(1-propylpyrrol-2-yl)methyl]thiolan-3-amine
PubChem CID103062608
Molecular FormulaC12H20N2S
Molecular Weight224.37 g/mol
Exact Mass224.13
IUPAC NameN-[(1-propylpyrrol-2-yl)methyl]thiolan-3-amine
SMILESCCCn1cccc1CNC1CCSC1
InChIInChI=1S/C12H20N2S/c1-2-6-14-7-3-4-12(14)9-13-11-5-8-15-10-11/h3-4,7,11,13H,2,5-6,8-10H2,1H3
InChIKeyKLRCKZXTMUOQBX-UHFFFAOYSA-N
XLogP2.49
TPSA16.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.37
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(1-propylpyrrol-2-yl)methyl]thiolan-3-amine?
The IUPAC name of N-[(1-propylpyrrol-2-yl)methyl]thiolan-3-amine (CID 103062608) is N-[(1-propylpyrrol-2-yl)methyl]thiolan-3-amine.
What is the SMILES notation for N-[(1-propylpyrrol-2-yl)methyl]thiolan-3-amine?
The canonical SMILES for N-[(1-propylpyrrol-2-yl)methyl]thiolan-3-amine is CCCn1cccc1CNC1CCSC1.
What is the InChIKey of N-[(1-propylpyrrol-2-yl)methyl]thiolan-3-amine?
The InChIKey is KLRCKZXTMUOQBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2S/c1-2-6-14-7-3-4-12(14)9-13-11-5-8-15-10-11/h3-4,7,11,13H,2,5-6,8-10H2,1H3.
What are the key properties of N-[(1-propylpyrrol-2-yl)methyl]thiolan-3-amine?
N-[(1-propylpyrrol-2-yl)methyl]thiolan-3-amine has a molecular weight of 224.37 g/mol, XLogP of 2.49, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-propylpyrrol-2-yl)methyl]thiolan-3-amine is sourced from PubChem (CID 103062608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).