[3-(methylaminomethyl)pyrrolidin-3-yl]methanethiol

C7H16N2S — CID 177173220

IUPAC[3-(methylaminomethyl)pyrrolidin-3-yl]methanethiol
SMILESCNCC1(CS)CCNC1
InChIInChI=1S/C7H16N2S/c1-8-4-7(6-10)2-3-9-5-7/h8-10H,2-6H2,1H3
InChIKeyRCJZSXOFVPAOSX-UHFFFAOYSA-N
MW160.29 g/mol
LogP0.12
Rot. Bonds3

About [3-(methylaminomethyl)pyrrolidin-3-yl]methanethiol

[3-(methylaminomethyl)pyrrolidin-3-yl]methanethiol (PubChem CID 177173220) has the molecular formula C7H16N2S and a molecular weight of 160.29 g/mol. Its IUPAC name is [3-(methylaminomethyl)pyrrolidin-3-yl]methanethiol.

Molecular Properties

Compound Name[3-(methylaminomethyl)pyrrolidin-3-yl]methanethiol
PubChem CID177173220
Molecular FormulaC7H16N2S
Molecular Weight160.29 g/mol
Exact Mass160.10
IUPAC Name[3-(methylaminomethyl)pyrrolidin-3-yl]methanethiol
SMILESCNCC1(CS)CCNC1
InChIInChI=1S/C7H16N2S/c1-8-4-7(6-10)2-3-9-5-7/h8-10H,2-6H2,1H3
InChIKeyRCJZSXOFVPAOSX-UHFFFAOYSA-N
XLogP0.12
TPSA24.06 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.29
LogP ≤ 50.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

ethane;2-(3-ethylpyrrolidin-3-yl)-N-methylethanamine
CID 143462559
N-[(3-ethylpyrrolidin-3-yl)methyl]propan-2-amine
CID 63143226
N-[(3-ethylpyrrolidin-3-yl)methyl]cyclopropanamine
CID 63143321
N-[(3-ethylpyrrolidin-3-yl)methyl]butan-2-amine
CID 63143274
methyl 2-(3-ethylpyrrolidin-3-yl)acetate
CID 165479057
N-[(3-propylpyrrolidin-3-yl)methyl]cyclopropanamine
CID 63143322
N-[(3-ethylpyrrolidin-3-yl)methyl]-5-methylhexan-1-amine
CID 115326071
(3-aminopyrrolidin-3-yl)methanethiol
CID 19382154
1-(methylaminomethyl)cyclopentane-1-carbaldehyde
CID 123732228
2,2-dimethyl-N-[(3-propylpyrrolidin-3-yl)methyl]cyclopropan-1-amine
CID 63142903
N-[(3-propylpyrrolidin-3-yl)methyl]cycloheptanamine
CID 63143025
(3S)-3-ethyl-3-fluoropyrrolidine
CID 129375311

Frequently Asked Questions

What is the IUPAC name of [3-(methylaminomethyl)pyrrolidin-3-yl]methanethiol?
The IUPAC name of [3-(methylaminomethyl)pyrrolidin-3-yl]methanethiol (CID 177173220) is [3-(methylaminomethyl)pyrrolidin-3-yl]methanethiol.
What is the SMILES notation for [3-(methylaminomethyl)pyrrolidin-3-yl]methanethiol?
The canonical SMILES for [3-(methylaminomethyl)pyrrolidin-3-yl]methanethiol is CNCC1(CS)CCNC1.
What is the InChIKey of [3-(methylaminomethyl)pyrrolidin-3-yl]methanethiol?
The InChIKey is RCJZSXOFVPAOSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16N2S/c1-8-4-7(6-10)2-3-9-5-7/h8-10H,2-6H2,1H3.
What are the key properties of [3-(methylaminomethyl)pyrrolidin-3-yl]methanethiol?
[3-(methylaminomethyl)pyrrolidin-3-yl]methanethiol has a molecular weight of 160.29 g/mol, XLogP of 0.12, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(methylaminomethyl)pyrrolidin-3-yl]methanethiol is sourced from PubChem (CID 177173220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).