1-[3-(aminomethyl)-2-methylthian-3-yl]-N,N-diethylpyrrolidin-3-amine

C15H31N3S — CID 79951028

IUPAC1-[3-(aminomethyl)-2-methylthian-3-yl]-N,N-diethylpyrrolidin-3-amine
SMILESCCN(CC)C1CCN(C2(CN)CCCSC2C)C1
InChIInChI=1S/C15H31N3S/c1-4-17(5-2)14-7-9-18(11-14)15(12-16)8-6-10-19-13(15)3/h13-14H,4-12,16H2,1-3H3
InChIKeyAYCXAWJJUZYWCZ-UHFFFAOYSA-N
MW285.50 g/mol
LogP2.02
Rot. Bonds5

About 1-[3-(aminomethyl)-2-methylthian-3-yl]-N,N-diethylpyrrolidin-3-amine

1-[3-(aminomethyl)-2-methylthian-3-yl]-N,N-diethylpyrrolidin-3-amine (PubChem CID 79951028) has the molecular formula C15H31N3S and a molecular weight of 285.50 g/mol. Its IUPAC name is 1-[3-(aminomethyl)-2-methylthian-3-yl]-N,N-diethylpyrrolidin-3-amine.

Molecular Properties

Compound Name1-[3-(aminomethyl)-2-methylthian-3-yl]-N,N-diethylpyrrolidin-3-amine
PubChem CID79951028
Molecular FormulaC15H31N3S
Molecular Weight285.50 g/mol
Exact Mass285.22
IUPAC Name1-[3-(aminomethyl)-2-methylthian-3-yl]-N,N-diethylpyrrolidin-3-amine
SMILESCCN(CC)C1CCN(C2(CN)CCCSC2C)C1
InChIInChI=1S/C15H31N3S/c1-4-17(5-2)14-7-9-18(11-14)15(12-16)8-6-10-19-13(15)3/h13-14H,4-12,16H2,1-3H3
InChIKeyAYCXAWJJUZYWCZ-UHFFFAOYSA-N
XLogP2.02
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.50
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[3-(aminomethyl)-2-methylthian-3-yl]-N,N-diethylpyrrolidin-3-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[3-(aminomethyl)-2-methylthian-3-yl]-N,N-diethylpyrrolidin-3-amine?
The IUPAC name of 1-[3-(aminomethyl)-2-methylthian-3-yl]-N,N-diethylpyrrolidin-3-amine (CID 79951028) is 1-[3-(aminomethyl)-2-methylthian-3-yl]-N,N-diethylpyrrolidin-3-amine.
What is the SMILES notation for 1-[3-(aminomethyl)-2-methylthian-3-yl]-N,N-diethylpyrrolidin-3-amine?
The canonical SMILES for 1-[3-(aminomethyl)-2-methylthian-3-yl]-N,N-diethylpyrrolidin-3-amine is CCN(CC)C1CCN(C2(CN)CCCSC2C)C1.
What is the InChIKey of 1-[3-(aminomethyl)-2-methylthian-3-yl]-N,N-diethylpyrrolidin-3-amine?
The InChIKey is AYCXAWJJUZYWCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H31N3S/c1-4-17(5-2)14-7-9-18(11-14)15(12-16)8-6-10-19-13(15)3/h13-14H,4-12,16H2,1-3H3.
What are the key properties of 1-[3-(aminomethyl)-2-methylthian-3-yl]-N,N-diethylpyrrolidin-3-amine?
1-[3-(aminomethyl)-2-methylthian-3-yl]-N,N-diethylpyrrolidin-3-amine has a molecular weight of 285.50 g/mol, XLogP of 2.02, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(aminomethyl)-2-methylthian-3-yl]-N,N-diethylpyrrolidin-3-amine is sourced from PubChem (CID 79951028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).