(1-propylpyrrolidin-3-yl) thiocyanate

C8H14N2S — CID 171514938

IUPAC(1-propylpyrrolidin-3-yl) thiocyanate
SMILESCCCN1CCC(SC#N)C1
InChIInChI=1S/C8H14N2S/c1-2-4-10-5-3-8(6-10)11-7-9/h8H,2-6H2,1H3
InChIKeyZWAWRKWQUMLKBZ-UHFFFAOYSA-N
MW170.28 g/mol
LogP1.68
Rot. Bonds3

About (1-propylpyrrolidin-3-yl) thiocyanate

(1-propylpyrrolidin-3-yl) thiocyanate (PubChem CID 171514938) has the molecular formula C8H14N2S and a molecular weight of 170.28 g/mol. Its IUPAC name is (1-propylpyrrolidin-3-yl) thiocyanate.

Molecular Properties

Compound Name(1-propylpyrrolidin-3-yl) thiocyanate
PubChem CID171514938
Molecular FormulaC8H14N2S
Molecular Weight170.28 g/mol
Exact Mass170.09
IUPAC Name(1-propylpyrrolidin-3-yl) thiocyanate
SMILESCCCN1CCC(SC#N)C1
InChIInChI=1S/C8H14N2S/c1-2-4-10-5-3-8(6-10)11-7-9/h8H,2-6H2,1H3
InChIKeyZWAWRKWQUMLKBZ-UHFFFAOYSA-N
XLogP1.68
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.28
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Related Compounds

3-(Diethylamino)propyl thiocyanate
CID 44385370
4-(Diethylamino)butyl thiocyanate;hydrochloride
CID 45263076
InChI=1/C7H15NS/c1-2-3-4-8-5-6-9-7-8/h2-7H2,1H
CID 5325806
4-(Diethylamino)butyl thiocyanate
CID 44385316
4-(Dimethylamino)butyl thiocyanate
CID 44385318
3-Butyl-2-ethyl-1,3-thiazolidine
CID 13356757
3-Butyl-2-propyl-1,3-thiazolidine
CID 13356758
1-Methyl-3-propylsulfanylpyrrolidine
CID 18722954
3-Butylsulfanyl-1-methylpyrrolidine
CID 18723137
3-Ethylsulfanyl-1-methylpyrrolidine
CID 18723147
1-(2-Methylsulfanylethyl)pyrrolidine
CID 21653149
1-(1-Methylsulfanylethyl)pyrrolidine
CID 45088054

Frequently Asked Questions

What is the IUPAC name of (1-propylpyrrolidin-3-yl) thiocyanate?
The IUPAC name of (1-propylpyrrolidin-3-yl) thiocyanate (CID 171514938) is (1-propylpyrrolidin-3-yl) thiocyanate.
What is the SMILES notation for (1-propylpyrrolidin-3-yl) thiocyanate?
The canonical SMILES for (1-propylpyrrolidin-3-yl) thiocyanate is CCCN1CCC(SC#N)C1.
What is the InChIKey of (1-propylpyrrolidin-3-yl) thiocyanate?
The InChIKey is ZWAWRKWQUMLKBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2S/c1-2-4-10-5-3-8(6-10)11-7-9/h8H,2-6H2,1H3.
What are the key properties of (1-propylpyrrolidin-3-yl) thiocyanate?
(1-propylpyrrolidin-3-yl) thiocyanate has a molecular weight of 170.28 g/mol, XLogP of 1.68, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-propylpyrrolidin-3-yl) thiocyanate is sourced from PubChem (CID 171514938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).