5-(3-pyrrolidin-1-ylpyrrolidin-1-yl)pyridine-2-carbothioamide

C14H20N4S — CID 115488588

IUPAC5-(3-pyrrolidin-1-ylpyrrolidin-1-yl)pyridine-2-carbothioamide
SMILESNC(=S)c1ccc(N2CCC(N3CCCC3)C2)cn1
InChIInChI=1S/C14H20N4S/c15-14(19)13-4-3-11(9-16-13)18-8-5-12(10-18)17-6-1-2-7-17/h3-4,9,12H,1-2,5-8,10H2,(H2,15,19)
InChIKeyATTCDLOVKNWIDP-UHFFFAOYSA-N
MW276.41 g/mol
LogP1.39
Rot. Bonds3

About 5-(3-pyrrolidin-1-ylpyrrolidin-1-yl)pyridine-2-carbothioamide

5-(3-pyrrolidin-1-ylpyrrolidin-1-yl)pyridine-2-carbothioamide (PubChem CID 115488588) has the molecular formula C14H20N4S and a molecular weight of 276.41 g/mol. Its IUPAC name is 5-(3-pyrrolidin-1-ylpyrrolidin-1-yl)pyridine-2-carbothioamide.

Molecular Properties

Compound Name5-(3-pyrrolidin-1-ylpyrrolidin-1-yl)pyridine-2-carbothioamide
PubChem CID115488588
Molecular FormulaC14H20N4S
Molecular Weight276.41 g/mol
Exact Mass276.14
IUPAC Name5-(3-pyrrolidin-1-ylpyrrolidin-1-yl)pyridine-2-carbothioamide
SMILESNC(=S)c1ccc(N2CCC(N3CCCC3)C2)cn1
InChIInChI=1S/C14H20N4S/c15-14(19)13-4-3-11(9-16-13)18-8-5-12(10-18)17-6-1-2-7-17/h3-4,9,12H,1-2,5-8,10H2,(H2,15,19)
InChIKeyATTCDLOVKNWIDP-UHFFFAOYSA-N
XLogP1.39
TPSA45.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.41
LogP ≤ 51.39
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

5-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)pyridine-2-carboxylic acid
CID 115491013
5-[3-(diethylamino)pyrrolidin-1-yl]pyridine-2-carbothioamide
CID 115488587
2-bromo-4-(3-piperidin-1-ylpyrrolidin-1-yl)benzenecarbothioamide
CID 107277789
1-[5-(3-piperidin-1-ylpyrrolidin-1-yl)-2-pyridinyl]ethanol
CID 83132328
5-(3,4-dimethylpiperazin-1-yl)pyridine-2-carbothioamide
CID 115488609
1-[5-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-pyridinyl]propan-1-one
CID 115938998
5-(4-methyl-1,4-diazepan-1-yl)pyridine-2-carbothioamide
CID 113320771
2-fluoro-4-(3-pyrrolidin-1-ylpyrrolidin-1-yl)benzamide
CID 138613100
5-[2-(hydroxymethyl)azepan-1-yl]pyridine-2-carbothioamide
CID 116634835
3-chloro-5-(3-piperidin-1-ylpyrrolidin-1-yl)pyridazine
CID 114478285
6-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)pyridine-2-carbothioamide
CID 79935683
(1R)-1-[4-(3-piperidin-1-ylpyrrolidin-1-yl)phenyl]ethanamine
CID 78936816

Frequently Asked Questions

What is the IUPAC name of 5-(3-pyrrolidin-1-ylpyrrolidin-1-yl)pyridine-2-carbothioamide?
The IUPAC name of 5-(3-pyrrolidin-1-ylpyrrolidin-1-yl)pyridine-2-carbothioamide (CID 115488588) is 5-(3-pyrrolidin-1-ylpyrrolidin-1-yl)pyridine-2-carbothioamide.
What is the SMILES notation for 5-(3-pyrrolidin-1-ylpyrrolidin-1-yl)pyridine-2-carbothioamide?
The canonical SMILES for 5-(3-pyrrolidin-1-ylpyrrolidin-1-yl)pyridine-2-carbothioamide is NC(=S)c1ccc(N2CCC(N3CCCC3)C2)cn1.
What is the InChIKey of 5-(3-pyrrolidin-1-ylpyrrolidin-1-yl)pyridine-2-carbothioamide?
The InChIKey is ATTCDLOVKNWIDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4S/c15-14(19)13-4-3-11(9-16-13)18-8-5-12(10-18)17-6-1-2-7-17/h3-4,9,12H,1-2,5-8,10H2,(H2,15,19).
What are the key properties of 5-(3-pyrrolidin-1-ylpyrrolidin-1-yl)pyridine-2-carbothioamide?
5-(3-pyrrolidin-1-ylpyrrolidin-1-yl)pyridine-2-carbothioamide has a molecular weight of 276.41 g/mol, XLogP of 1.39, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-pyrrolidin-1-ylpyrrolidin-1-yl)pyridine-2-carbothioamide is sourced from PubChem (CID 115488588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).