N-[(1,3-dimethylpyrrolidin-3-yl)methyl]-1,4-dithiepan-6-amine

C12H24N2S2 — CID 56718142

IUPACN-[(1,3-dimethylpyrrolidin-3-yl)methyl]-1,4-dithiepan-6-amine
SMILESCN1CCC(C)(CNC2CSCCSC2)C1
InChIInChI=1S/C12H24N2S2/c1-12(3-4-14(2)10-12)9-13-11-7-15-5-6-16-8-11/h11,13H,3-10H2,1-2H3
InChIKeyWWAQOULLKQTCFI-UHFFFAOYSA-N
MW260.47 g/mol
LogP1.77
Rot. Bonds3

About N-[(1,3-dimethylpyrrolidin-3-yl)methyl]-1,4-dithiepan-6-amine

N-[(1,3-dimethylpyrrolidin-3-yl)methyl]-1,4-dithiepan-6-amine (PubChem CID 56718142) has the molecular formula C12H24N2S2 and a molecular weight of 260.47 g/mol. Its IUPAC name is N-[(1,3-dimethylpyrrolidin-3-yl)methyl]-1,4-dithiepan-6-amine.

Molecular Properties

Compound NameN-[(1,3-dimethylpyrrolidin-3-yl)methyl]-1,4-dithiepan-6-amine
PubChem CID56718142
Molecular FormulaC12H24N2S2
Molecular Weight260.47 g/mol
Exact Mass260.14
IUPAC NameN-[(1,3-dimethylpyrrolidin-3-yl)methyl]-1,4-dithiepan-6-amine
SMILESCN1CCC(C)(CNC2CSCCSC2)C1
InChIInChI=1S/C12H24N2S2/c1-12(3-4-14(2)10-12)9-13-11-7-15-5-6-16-8-11/h11,13H,3-10H2,1-2H3
InChIKeyWWAQOULLKQTCFI-UHFFFAOYSA-N
XLogP1.77
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.47
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-methyl-3-[(thietan-3-ylamino)methyl]pyrrolidin-3-ol
CID 126990341
N-[(1,4-dimethylcyclohexyl)methyl]thietan-3-amine
CID 130640078
1-(2,3-dihydro-1H-inden-5-yl)-N-[(1,3-dimethylpyrrolidin-3-yl)methyl]piperidin-4-amine
CID 131904950
1-methyl-N-[(1-methylcyclopropyl)methyl]piperidin-3-amine
CID 107165978
4-[(cyclopropylamino)methyl]-4-methylcyclohexan-1-ol
CID 130531645
1-methyl-N-[(1-methylcyclobutyl)methyl]azepan-4-amine
CID 103903194
N-[(1-methylcyclobutyl)methyl]thian-4-amine;hydrochloride
CID 115680419
N-[(1,4-dimethylpiperidin-4-yl)methyl]-6-oxaspiro[4.5]decan-9-amine
CID 107163672
N-[(1,4-dimethylpiperidin-4-yl)methyl]-5-oxaspiro[3.5]nonan-8-amine
CID 107163812
3-[(1,4-dimethylpiperidin-4-yl)methylamino]cyclohexane-1-carboxylic acid
CID 107163347
1-methyl-N-[(1-methylcyclohexyl)methyl]azepan-4-amine
CID 103903498
2-(1,3-dimethylpyrrolidin-3-yl)-N-methylethanamine
CID 144987620

Frequently Asked Questions

What is the IUPAC name of N-[(1,3-dimethylpyrrolidin-3-yl)methyl]-1,4-dithiepan-6-amine?
The IUPAC name of N-[(1,3-dimethylpyrrolidin-3-yl)methyl]-1,4-dithiepan-6-amine (CID 56718142) is N-[(1,3-dimethylpyrrolidin-3-yl)methyl]-1,4-dithiepan-6-amine.
What is the SMILES notation for N-[(1,3-dimethylpyrrolidin-3-yl)methyl]-1,4-dithiepan-6-amine?
The canonical SMILES for N-[(1,3-dimethylpyrrolidin-3-yl)methyl]-1,4-dithiepan-6-amine is CN1CCC(C)(CNC2CSCCSC2)C1.
What is the InChIKey of N-[(1,3-dimethylpyrrolidin-3-yl)methyl]-1,4-dithiepan-6-amine?
The InChIKey is WWAQOULLKQTCFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2S2/c1-12(3-4-14(2)10-12)9-13-11-7-15-5-6-16-8-11/h11,13H,3-10H2,1-2H3.
What are the key properties of N-[(1,3-dimethylpyrrolidin-3-yl)methyl]-1,4-dithiepan-6-amine?
N-[(1,3-dimethylpyrrolidin-3-yl)methyl]-1,4-dithiepan-6-amine has a molecular weight of 260.47 g/mol, XLogP of 1.77, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1,3-dimethylpyrrolidin-3-yl)methyl]-1,4-dithiepan-6-amine is sourced from PubChem (CID 56718142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).