N-[(1-propan-2-ylpyrrolidin-3-yl)methyl]-2-thia-4-azaspiro[5.5]undec-3-en-3-amine

C17H31N3S — CID 103967824

IUPACN-[(1-propan-2-ylpyrrolidin-3-yl)methyl]-2-thia-4-azaspiro[5.5]undec-3-en-3-amine
SMILESCC(C)N1CCC(CNC2=NCC3(CCCCC3)CS2)C1
InChIInChI=1S/C17H31N3S/c1-14(2)20-9-6-15(11-20)10-18-16-19-12-17(13-21-16)7-4-3-5-8-17/h14-15H,3-13H2,1-2H3,(H,18,19)
InChIKeyMKMLUASUGHDFNE-UHFFFAOYSA-N
MW309.52 g/mol
LogP3.36
Rot. Bonds3

About N-[(1-propan-2-ylpyrrolidin-3-yl)methyl]-2-thia-4-azaspiro[5.5]undec-3-en-3-amine

N-[(1-propan-2-ylpyrrolidin-3-yl)methyl]-2-thia-4-azaspiro[5.5]undec-3-en-3-amine (PubChem CID 103967824) has the molecular formula C17H31N3S and a molecular weight of 309.52 g/mol. Its IUPAC name is N-[(1-propan-2-ylpyrrolidin-3-yl)methyl]-2-thia-4-azaspiro[5.5]undec-3-en-3-amine.

Molecular Properties

Compound NameN-[(1-propan-2-ylpyrrolidin-3-yl)methyl]-2-thia-4-azaspiro[5.5]undec-3-en-3-amine
PubChem CID103967824
Molecular FormulaC17H31N3S
Molecular Weight309.52 g/mol
Exact Mass309.22
IUPAC NameN-[(1-propan-2-ylpyrrolidin-3-yl)methyl]-2-thia-4-azaspiro[5.5]undec-3-en-3-amine
SMILESCC(C)N1CCC(CNC2=NCC3(CCCCC3)CS2)C1
InChIInChI=1S/C17H31N3S/c1-14(2)20-9-6-15(11-20)10-18-16-19-12-17(13-21-16)7-4-3-5-8-17/h14-15H,3-13H2,1-2H3,(H,18,19)
InChIKeyMKMLUASUGHDFNE-UHFFFAOYSA-N
XLogP3.36
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.52
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(1-propan-2-ylpyrrolidin-3-yl)methyl]-2-thia-4-azaspiro[5.5]undec-3-en-3-amine?
The IUPAC name of N-[(1-propan-2-ylpyrrolidin-3-yl)methyl]-2-thia-4-azaspiro[5.5]undec-3-en-3-amine (CID 103967824) is N-[(1-propan-2-ylpyrrolidin-3-yl)methyl]-2-thia-4-azaspiro[5.5]undec-3-en-3-amine.
What is the SMILES notation for N-[(1-propan-2-ylpyrrolidin-3-yl)methyl]-2-thia-4-azaspiro[5.5]undec-3-en-3-amine?
The canonical SMILES for N-[(1-propan-2-ylpyrrolidin-3-yl)methyl]-2-thia-4-azaspiro[5.5]undec-3-en-3-amine is CC(C)N1CCC(CNC2=NCC3(CCCCC3)CS2)C1.
What is the InChIKey of N-[(1-propan-2-ylpyrrolidin-3-yl)methyl]-2-thia-4-azaspiro[5.5]undec-3-en-3-amine?
The InChIKey is MKMLUASUGHDFNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31N3S/c1-14(2)20-9-6-15(11-20)10-18-16-19-12-17(13-21-16)7-4-3-5-8-17/h14-15H,3-13H2,1-2H3,(H,18,19).
What are the key properties of N-[(1-propan-2-ylpyrrolidin-3-yl)methyl]-2-thia-4-azaspiro[5.5]undec-3-en-3-amine?
N-[(1-propan-2-ylpyrrolidin-3-yl)methyl]-2-thia-4-azaspiro[5.5]undec-3-en-3-amine has a molecular weight of 309.52 g/mol, XLogP of 3.36, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-propan-2-ylpyrrolidin-3-yl)methyl]-2-thia-4-azaspiro[5.5]undec-3-en-3-amine is sourced from PubChem (CID 103967824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).