3-(isothiocyanatomethyl)pyrrolidine

C6H10N2S — CID 167718144

IUPAC3-(isothiocyanatomethyl)pyrrolidine
SMILESS=C=NCC1CCNC1
InChIInChI=1S/C6H10N2S/c9-5-8-4-6-1-2-7-3-6/h6-7H,1-4H2
InChIKeyDQAOMSYNVONMPF-UHFFFAOYSA-N
MW142.23 g/mol
LogP0.70
Rot. Bonds2

About 3-(isothiocyanatomethyl)pyrrolidine

3-(isothiocyanatomethyl)pyrrolidine (PubChem CID 167718144) has the molecular formula C6H10N2S and a molecular weight of 142.23 g/mol. Its IUPAC name is 3-(isothiocyanatomethyl)pyrrolidine.

Molecular Properties

Compound Name3-(isothiocyanatomethyl)pyrrolidine
PubChem CID167718144
Molecular FormulaC6H10N2S
Molecular Weight142.23 g/mol
Exact Mass142.06
IUPAC Name3-(isothiocyanatomethyl)pyrrolidine
SMILESS=C=NCC1CCNC1
InChIInChI=1S/C6H10N2S/c9-5-8-4-6-1-2-7-3-6/h6-7H,1-4H2
InChIKeyDQAOMSYNVONMPF-UHFFFAOYSA-N
XLogP0.70
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.23
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(3S)-3-(azidomethyl)pyrrolidine;hydrochloride
CID 162435665
(3R)-3-[2-[(3R)-pyrrolidin-3-yl]ethyl]pyrrolidine
CID 129415517
4-(isocyanatomethyl)piperidine
CID 84762613
(E)-3-(pyrrolidin-3-ylmethylimino)prop-1-en-1-amine
CID 153394096
4-(isothiocyanatomethyl)thiane
CID 83670023
(3R)-3-isothiocyanatopyrrolidine
CID 167718544
ethane;3-ethylpyrrolidine
CID 143803201
(3S)-3-pentylpyrrolidine
CID 10261191
3-pyrrolidin-3-ylpropanenitrile
CID 83669079
ethane;pyrrolidin-3-ylmethanamine
CID 142426131
3-(2-iodoethyl)pyrrolidine
CID 71648953
3-(2-cyclohexylethyl)pyrrolidine
CID 53409214

Frequently Asked Questions

What is the IUPAC name of 3-(isothiocyanatomethyl)pyrrolidine?
The IUPAC name of 3-(isothiocyanatomethyl)pyrrolidine (CID 167718144) is 3-(isothiocyanatomethyl)pyrrolidine.
What is the SMILES notation for 3-(isothiocyanatomethyl)pyrrolidine?
The canonical SMILES for 3-(isothiocyanatomethyl)pyrrolidine is S=C=NCC1CCNC1.
What is the InChIKey of 3-(isothiocyanatomethyl)pyrrolidine?
The InChIKey is DQAOMSYNVONMPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10N2S/c9-5-8-4-6-1-2-7-3-6/h6-7H,1-4H2.
What are the key properties of 3-(isothiocyanatomethyl)pyrrolidine?
3-(isothiocyanatomethyl)pyrrolidine has a molecular weight of 142.23 g/mol, XLogP of 0.70, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(isothiocyanatomethyl)pyrrolidine is sourced from PubChem (CID 167718144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).