5-[3-(diethylamino)pyrrolidin-1-yl]pyridine-2-carbothioamide

C14H22N4S — CID 115488587

IUPAC5-[3-(diethylamino)pyrrolidin-1-yl]pyridine-2-carbothioamide
SMILESCCN(CC)C1CCN(c2ccc(C(N)=S)nc2)C1
InChIInChI=1S/C14H22N4S/c1-3-17(4-2)12-7-8-18(10-12)11-5-6-13(14(15)19)16-9-11/h5-6,9,12H,3-4,7-8,10H2,1-2H3,(H2,15,19)
InChIKeyUFCLUGOEXJUELP-UHFFFAOYSA-N
MW278.43 g/mol
LogP1.64
Rot. Bonds5

About 5-[3-(diethylamino)pyrrolidin-1-yl]pyridine-2-carbothioamide

5-[3-(diethylamino)pyrrolidin-1-yl]pyridine-2-carbothioamide (PubChem CID 115488587) has the molecular formula C14H22N4S and a molecular weight of 278.43 g/mol. Its IUPAC name is 5-[3-(diethylamino)pyrrolidin-1-yl]pyridine-2-carbothioamide.

Molecular Properties

Compound Name5-[3-(diethylamino)pyrrolidin-1-yl]pyridine-2-carbothioamide
PubChem CID115488587
Molecular FormulaC14H22N4S
Molecular Weight278.43 g/mol
Exact Mass278.16
IUPAC Name5-[3-(diethylamino)pyrrolidin-1-yl]pyridine-2-carbothioamide
SMILESCCN(CC)C1CCN(c2ccc(C(N)=S)nc2)C1
InChIInChI=1S/C14H22N4S/c1-3-17(4-2)12-7-8-18(10-12)11-5-6-13(14(15)19)16-9-11/h5-6,9,12H,3-4,7-8,10H2,1-2H3,(H2,15,19)
InChIKeyUFCLUGOEXJUELP-UHFFFAOYSA-N
XLogP1.64
TPSA45.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.43
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-4-[3-(diethylamino)pyrrolidin-1-yl]benzenecarbothioamide
CID 107277787
5-(3-pyrrolidin-1-ylpyrrolidin-1-yl)pyridine-2-carbothioamide
CID 115488588
2-[3-(diethylamino)pyrrolidin-1-yl]-6-methylpyrimidine-4-carbothioamide
CID 107547420
5-(3,4-dimethylpiperazin-1-yl)pyridine-2-carbothioamide
CID 115488609
N,N-diethyl-1-[6-[1-(methylamino)propyl]-3-pyridinyl]pyrrolidin-3-amine
CID 115939594
3-bromo-4-[3-(diethylamino)pyrrolidin-1-yl]benzenecarbothioamide
CID 82805295
1-(2-chloro-4-pyridinyl)-N,N-diethylpyrrolidin-3-amine
CID 103757127
2-[3-(diethylamino)pyrrolidin-1-yl]-5-methylbenzenecarbothioamide
CID 107928962
6-[3-(diethylamino)pyrrolidin-1-yl]pyridin-3-amine
CID 55158197
5-(4-methyl-1,4-diazepan-1-yl)pyridine-2-carbothioamide
CID 113320771
[4-[3-(diethylamino)pyrrolidin-1-yl]-2-pyridinyl]methanol
CID 55160483
1-(3-aminophenyl)-N,N-diethylpyrrolidin-3-amine
CID 63168616

Frequently Asked Questions

What is the IUPAC name of 5-[3-(diethylamino)pyrrolidin-1-yl]pyridine-2-carbothioamide?
The IUPAC name of 5-[3-(diethylamino)pyrrolidin-1-yl]pyridine-2-carbothioamide (CID 115488587) is 5-[3-(diethylamino)pyrrolidin-1-yl]pyridine-2-carbothioamide.
What is the SMILES notation for 5-[3-(diethylamino)pyrrolidin-1-yl]pyridine-2-carbothioamide?
The canonical SMILES for 5-[3-(diethylamino)pyrrolidin-1-yl]pyridine-2-carbothioamide is CCN(CC)C1CCN(c2ccc(C(N)=S)nc2)C1.
What is the InChIKey of 5-[3-(diethylamino)pyrrolidin-1-yl]pyridine-2-carbothioamide?
The InChIKey is UFCLUGOEXJUELP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4S/c1-3-17(4-2)12-7-8-18(10-12)11-5-6-13(14(15)19)16-9-11/h5-6,9,12H,3-4,7-8,10H2,1-2H3,(H2,15,19).
What are the key properties of 5-[3-(diethylamino)pyrrolidin-1-yl]pyridine-2-carbothioamide?
5-[3-(diethylamino)pyrrolidin-1-yl]pyridine-2-carbothioamide has a molecular weight of 278.43 g/mol, XLogP of 1.64, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(diethylamino)pyrrolidin-1-yl]pyridine-2-carbothioamide is sourced from PubChem (CID 115488587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).