4-(aminomethyl)-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]thian-4-amine

C13H27N3S — CID 55171239

IUPAC4-(aminomethyl)-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]thian-4-amine
SMILESCN1CCC(CN(C)C2(CN)CCSCC2)C1
InChIInChI=1S/C13H27N3S/c1-15-6-3-12(9-15)10-16(2)13(11-14)4-7-17-8-5-13/h12H,3-11,14H2,1-2H3
InChIKeySRGKACUXHSMGOC-UHFFFAOYSA-N
MW257.45 g/mol
LogP1.09
Rot. Bonds4

About 4-(aminomethyl)-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]thian-4-amine

4-(aminomethyl)-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]thian-4-amine (PubChem CID 55171239) has the molecular formula C13H27N3S and a molecular weight of 257.45 g/mol. Its IUPAC name is 4-(aminomethyl)-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]thian-4-amine.

Molecular Properties

Compound Name4-(aminomethyl)-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]thian-4-amine
PubChem CID55171239
Molecular FormulaC13H27N3S
Molecular Weight257.45 g/mol
Exact Mass257.19
IUPAC Name4-(aminomethyl)-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]thian-4-amine
SMILESCN1CCC(CN(C)C2(CN)CCSCC2)C1
InChIInChI=1S/C13H27N3S/c1-15-6-3-12(9-15)10-16(2)13(11-14)4-7-17-8-5-13/h12H,3-11,14H2,1-2H3
InChIKeySRGKACUXHSMGOC-UHFFFAOYSA-N
XLogP1.09
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.45
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]thian-4-amine?
The IUPAC name of 4-(aminomethyl)-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]thian-4-amine (CID 55171239) is 4-(aminomethyl)-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]thian-4-amine.
What is the SMILES notation for 4-(aminomethyl)-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]thian-4-amine?
The canonical SMILES for 4-(aminomethyl)-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]thian-4-amine is CN1CCC(CN(C)C2(CN)CCSCC2)C1.
What is the InChIKey of 4-(aminomethyl)-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]thian-4-amine?
The InChIKey is SRGKACUXHSMGOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27N3S/c1-15-6-3-12(9-15)10-16(2)13(11-14)4-7-17-8-5-13/h12H,3-11,14H2,1-2H3.
What are the key properties of 4-(aminomethyl)-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]thian-4-amine?
4-(aminomethyl)-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]thian-4-amine has a molecular weight of 257.45 g/mol, XLogP of 1.09, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]thian-4-amine is sourced from PubChem (CID 55171239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).