1-methyl-N-[3-(propylamino)pyrrolidin-1-yl]sulfanylpyrrolidin-3-amine

C12H26N4S — CID 167067670

IUPAC1-methyl-N-[3-(propylamino)pyrrolidin-1-yl]sulfanylpyrrolidin-3-amine
SMILESCCCNC1CCN(SNC2CCN(C)C2)C1
InChIInChI=1S/C12H26N4S/c1-3-6-13-11-5-8-16(10-11)17-14-12-4-7-15(2)9-12/h11-14H,3-10H2,1-2H3
InChIKeyJHCCUSSFMKDDLF-UHFFFAOYSA-N
MW258.43 g/mol
LogP0.92
Rot. Bonds6

About 1-methyl-N-[3-(propylamino)pyrrolidin-1-yl]sulfanylpyrrolidin-3-amine

1-methyl-N-[3-(propylamino)pyrrolidin-1-yl]sulfanylpyrrolidin-3-amine (PubChem CID 167067670) has the molecular formula C12H26N4S and a molecular weight of 258.43 g/mol. Its IUPAC name is 1-methyl-N-[3-(propylamino)pyrrolidin-1-yl]sulfanylpyrrolidin-3-amine.

Molecular Properties

Compound Name1-methyl-N-[3-(propylamino)pyrrolidin-1-yl]sulfanylpyrrolidin-3-amine
PubChem CID167067670
Molecular FormulaC12H26N4S
Molecular Weight258.43 g/mol
Exact Mass258.19
IUPAC Name1-methyl-N-[3-(propylamino)pyrrolidin-1-yl]sulfanylpyrrolidin-3-amine
SMILESCCCNC1CCN(SNC2CCN(C)C2)C1
InChIInChI=1S/C12H26N4S/c1-3-6-13-11-5-8-16(10-11)17-14-12-4-7-15(2)9-12/h11-14H,3-10H2,1-2H3
InChIKeyJHCCUSSFMKDDLF-UHFFFAOYSA-N
XLogP0.92
TPSA30.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.43
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(3R)-1-methyl-N-propylpyrrolidin-3-amine
CID 93285609
(3S)-N-heptyl-1-methylpyrrolidin-3-amine
CID 143197817
N-hexyl-1-methylpyrrolidin-3-amine
CID 61462127
ethane;N-ethyl-1-methylpyrrolidin-3-amine
CID 145338055
N-(1-methylpyrrolidin-3-yl)-N'-propan-2-ylethane-1,2-diamine
CID 115206314
[(1-methylpyrrolidin-3-yl)amino]methanethiol
CID 115227697
1-methyl-N-pent-3-ynylpyrrolidin-3-amine
CID 104806498
N-(3-cyclopentylpropyl)-1-methylpyrrolidin-3-amine
CID 103748169
1-(3-methylbutyl)-N-propylpyrrolidin-3-amine
CID 43314968
1-methyl-N-(2-propan-2-yloxyethyl)pyrrolidin-3-amine
CID 61485081
1-methyl-N-[2-[(2-methylpropan-2-yl)oxy]ethyl]pyrrolidin-3-amine
CID 112698344
(3R)-1-methyl-N-(2,2,2-trifluoroethyl)pyrrolidin-3-amine
CID 162433689

Frequently Asked Questions

What is the IUPAC name of 1-methyl-N-[3-(propylamino)pyrrolidin-1-yl]sulfanylpyrrolidin-3-amine?
The IUPAC name of 1-methyl-N-[3-(propylamino)pyrrolidin-1-yl]sulfanylpyrrolidin-3-amine (CID 167067670) is 1-methyl-N-[3-(propylamino)pyrrolidin-1-yl]sulfanylpyrrolidin-3-amine.
What is the SMILES notation for 1-methyl-N-[3-(propylamino)pyrrolidin-1-yl]sulfanylpyrrolidin-3-amine?
The canonical SMILES for 1-methyl-N-[3-(propylamino)pyrrolidin-1-yl]sulfanylpyrrolidin-3-amine is CCCNC1CCN(SNC2CCN(C)C2)C1.
What is the InChIKey of 1-methyl-N-[3-(propylamino)pyrrolidin-1-yl]sulfanylpyrrolidin-3-amine?
The InChIKey is JHCCUSSFMKDDLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26N4S/c1-3-6-13-11-5-8-16(10-11)17-14-12-4-7-15(2)9-12/h11-14H,3-10H2,1-2H3.
What are the key properties of 1-methyl-N-[3-(propylamino)pyrrolidin-1-yl]sulfanylpyrrolidin-3-amine?
1-methyl-N-[3-(propylamino)pyrrolidin-1-yl]sulfanylpyrrolidin-3-amine has a molecular weight of 258.43 g/mol, XLogP of 0.92, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-N-[3-(propylamino)pyrrolidin-1-yl]sulfanylpyrrolidin-3-amine is sourced from PubChem (CID 167067670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).