[(1-methylpyrrolidin-3-yl)amino]methanethiol

C6H14N2S — CID 115227697

IUPAC[(1-methylpyrrolidin-3-yl)amino]methanethiol
SMILESCN1CCC(NCS)C1
InChIInChI=1S/C6H14N2S/c1-8-3-2-6(4-8)7-5-9/h6-7,9H,2-5H2,1H3
InChIKeyDWCOTISSUWVAMS-UHFFFAOYSA-N
MW146.26 g/mol
LogP0.17
Rot. Bonds2

About [(1-methylpyrrolidin-3-yl)amino]methanethiol

[(1-methylpyrrolidin-3-yl)amino]methanethiol (PubChem CID 115227697) has the molecular formula C6H14N2S and a molecular weight of 146.26 g/mol. Its IUPAC name is [(1-methylpyrrolidin-3-yl)amino]methanethiol.

Molecular Properties

Compound Name[(1-methylpyrrolidin-3-yl)amino]methanethiol
PubChem CID115227697
Molecular FormulaC6H14N2S
Molecular Weight146.26 g/mol
Exact Mass146.09
IUPAC Name[(1-methylpyrrolidin-3-yl)amino]methanethiol
SMILESCN1CCC(NCS)C1
InChIInChI=1S/C6H14N2S/c1-8-3-2-6(4-8)7-5-9/h6-7,9H,2-5H2,1H3
InChIKeyDWCOTISSUWVAMS-UHFFFAOYSA-N
XLogP0.17
TPSA15.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.26
LogP ≤ 50.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

ethane;N-ethyl-1-methylpyrrolidin-3-amine
CID 145338055
(3R)-1-methyl-N-propylpyrrolidin-3-amine
CID 93285609
(3R)-1-methyl-N-(2,2,2-trifluoroethyl)pyrrolidin-3-amine
CID 162433689
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
N-[(E)-but-2-enyl]-1-methylpyrrolidin-3-amine
CID 107898844
N-(1-methylpyrrolidin-3-yl)-N'-propan-2-ylethane-1,2-diamine
CID 115206314
(3S)-N-heptyl-1-methylpyrrolidin-3-amine
CID 143197817
N-hexyl-1-methylpyrrolidin-3-amine
CID 61462127
1-methyl-N-pent-3-ynylpyrrolidin-3-amine
CID 104806498
N-(3-cyclopentylpropyl)-1-methylpyrrolidin-3-amine
CID 103748169
N,2,2-trimethyl-3-[(1-methylpyrrolidin-3-yl)amino]propanamide
CID 103824204

Frequently Asked Questions

What is the IUPAC name of [(1-methylpyrrolidin-3-yl)amino]methanethiol?
The IUPAC name of [(1-methylpyrrolidin-3-yl)amino]methanethiol (CID 115227697) is [(1-methylpyrrolidin-3-yl)amino]methanethiol.
What is the SMILES notation for [(1-methylpyrrolidin-3-yl)amino]methanethiol?
The canonical SMILES for [(1-methylpyrrolidin-3-yl)amino]methanethiol is CN1CCC(NCS)C1.
What is the InChIKey of [(1-methylpyrrolidin-3-yl)amino]methanethiol?
The InChIKey is DWCOTISSUWVAMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14N2S/c1-8-3-2-6(4-8)7-5-9/h6-7,9H,2-5H2,1H3.
What are the key properties of [(1-methylpyrrolidin-3-yl)amino]methanethiol?
[(1-methylpyrrolidin-3-yl)amino]methanethiol has a molecular weight of 146.26 g/mol, XLogP of 0.17, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1-methylpyrrolidin-3-yl)amino]methanethiol is sourced from PubChem (CID 115227697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).