[5,5-dimethyl-3-(3-pyrrolidin-1-ylpyrrolidin-1-yl)thian-3-yl]methanamine

C16H31N3S — CID 79957955

IUPAC[5,5-dimethyl-3-(3-pyrrolidin-1-ylpyrrolidin-1-yl)thian-3-yl]methanamine
SMILESCC1(C)CSCC(CN)(N2CCC(N3CCCC3)C2)C1
InChIInChI=1S/C16H31N3S/c1-15(2)10-16(11-17,13-20-12-15)19-8-5-14(9-19)18-6-3-4-7-18/h14H,3-13,17H2,1-2H3
InChIKeyMIGDQUBSPKZEIL-UHFFFAOYSA-N
MW297.51 g/mol
LogP2.02
Rot. Bonds3

About [5,5-dimethyl-3-(3-pyrrolidin-1-ylpyrrolidin-1-yl)thian-3-yl]methanamine

[5,5-dimethyl-3-(3-pyrrolidin-1-ylpyrrolidin-1-yl)thian-3-yl]methanamine (PubChem CID 79957955) has the molecular formula C16H31N3S and a molecular weight of 297.51 g/mol. Its IUPAC name is [5,5-dimethyl-3-(3-pyrrolidin-1-ylpyrrolidin-1-yl)thian-3-yl]methanamine.

Molecular Properties

Compound Name[5,5-dimethyl-3-(3-pyrrolidin-1-ylpyrrolidin-1-yl)thian-3-yl]methanamine
PubChem CID79957955
Molecular FormulaC16H31N3S
Molecular Weight297.51 g/mol
Exact Mass297.22
IUPAC Name[5,5-dimethyl-3-(3-pyrrolidin-1-ylpyrrolidin-1-yl)thian-3-yl]methanamine
SMILESCC1(C)CSCC(CN)(N2CCC(N3CCCC3)C2)C1
InChIInChI=1S/C16H31N3S/c1-15(2)10-16(11-17,13-20-12-15)19-8-5-14(9-19)18-6-3-4-7-18/h14H,3-13,17H2,1-2H3
InChIKeyMIGDQUBSPKZEIL-UHFFFAOYSA-N
XLogP2.02
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.51
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[3,3-dimethyl-1-(3-pyrrolidin-1-ylpyrrolidin-1-yl)cyclopentyl]methanamine
CID 80705889
[1-(3-piperidin-1-ylpyrrolidin-1-yl)cyclopropyl]methanamine
CID 106661223
[1-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-3,3-dimethylcyclohexyl]methanamine
CID 79932848
(5,5-dimethyl-3-thiomorpholin-4-ylthian-3-yl)methanamine
CID 79958750
[3-(3,3-dimethylpiperidin-1-yl)-5,5-dimethylthian-3-yl]methanamine
CID 79958923
[5,5-dimethyl-3-(4-methyl-1,4-diazepan-1-yl)thian-3-yl]methanamine
CID 79958749
[3-(4-piperidin-1-ylpiperidin-1-yl)thian-3-yl]methanamine
CID 62871130
[5,5-dimethyl-3-(1,4-oxazepan-4-yl)thian-3-yl]methanamine
CID 79958271
[3-(2-azabicyclo[2.2.1]heptan-2-yl)-5,5-dimethylthian-3-yl]methanamine
CID 79959160
[3-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-5-methylthiolan-3-yl]methanamine
CID 79950119
[2,2-dimethyl-1-(3-pyrrolidin-1-ylpyrrolidin-1-yl)cyclopentyl]methanamine
CID 79857129
[5,5-dimethyl-3-(2,2,6-trimethylmorpholin-4-yl)thian-3-yl]methanamine
CID 79958109

Frequently Asked Questions

What is the IUPAC name of [5,5-dimethyl-3-(3-pyrrolidin-1-ylpyrrolidin-1-yl)thian-3-yl]methanamine?
The IUPAC name of [5,5-dimethyl-3-(3-pyrrolidin-1-ylpyrrolidin-1-yl)thian-3-yl]methanamine (CID 79957955) is [5,5-dimethyl-3-(3-pyrrolidin-1-ylpyrrolidin-1-yl)thian-3-yl]methanamine.
What is the SMILES notation for [5,5-dimethyl-3-(3-pyrrolidin-1-ylpyrrolidin-1-yl)thian-3-yl]methanamine?
The canonical SMILES for [5,5-dimethyl-3-(3-pyrrolidin-1-ylpyrrolidin-1-yl)thian-3-yl]methanamine is CC1(C)CSCC(CN)(N2CCC(N3CCCC3)C2)C1.
What is the InChIKey of [5,5-dimethyl-3-(3-pyrrolidin-1-ylpyrrolidin-1-yl)thian-3-yl]methanamine?
The InChIKey is MIGDQUBSPKZEIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N3S/c1-15(2)10-16(11-17,13-20-12-15)19-8-5-14(9-19)18-6-3-4-7-18/h14H,3-13,17H2,1-2H3.
What are the key properties of [5,5-dimethyl-3-(3-pyrrolidin-1-ylpyrrolidin-1-yl)thian-3-yl]methanamine?
[5,5-dimethyl-3-(3-pyrrolidin-1-ylpyrrolidin-1-yl)thian-3-yl]methanamine has a molecular weight of 297.51 g/mol, XLogP of 2.02, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5,5-dimethyl-3-(3-pyrrolidin-1-ylpyrrolidin-1-yl)thian-3-yl]methanamine is sourced from PubChem (CID 79957955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).