2-(2-ethylpyrrolidin-1-yl)pyrimidine-4-carbothioamide

C11H16N4S — CID 107546728

IUPAC2-(2-ethylpyrrolidin-1-yl)pyrimidine-4-carbothioamide
SMILESCCC1CCCN1c1nccc(C(N)=S)n1
InChIInChI=1S/C11H16N4S/c1-2-8-4-3-7-15(8)11-13-6-5-9(14-11)10(12)16/h5-6,8H,2-4,7H2,1H3,(H2,12,16)
InChIKeyROPJAXJRORKTDM-UHFFFAOYSA-N
MW236.34 g/mol
LogP1.49
Rot. Bonds3

About 2-(2-ethylpyrrolidin-1-yl)pyrimidine-4-carbothioamide

2-(2-ethylpyrrolidin-1-yl)pyrimidine-4-carbothioamide (PubChem CID 107546728) has the molecular formula C11H16N4S and a molecular weight of 236.34 g/mol. Its IUPAC name is 2-(2-ethylpyrrolidin-1-yl)pyrimidine-4-carbothioamide.

Molecular Properties

Compound Name2-(2-ethylpyrrolidin-1-yl)pyrimidine-4-carbothioamide
PubChem CID107546728
Molecular FormulaC11H16N4S
Molecular Weight236.34 g/mol
Exact Mass236.11
IUPAC Name2-(2-ethylpyrrolidin-1-yl)pyrimidine-4-carbothioamide
SMILESCCC1CCCN1c1nccc(C(N)=S)n1
InChIInChI=1S/C11H16N4S/c1-2-8-4-3-7-15(8)11-13-6-5-9(14-11)10(12)16/h5-6,8H,2-4,7H2,1H3,(H2,12,16)
InChIKeyROPJAXJRORKTDM-UHFFFAOYSA-N
XLogP1.49
TPSA55.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.34
LogP ≤ 51.49
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-(2-ethylpyrrolidin-1-yl)-6-methylpyrimidine-4-carbothioamide
CID 107546727
2-(2-ethylpiperidin-1-yl)pyrimidine-4-carboxylic acid
CID 107553615
2-(2-ethylpyrrolidin-1-yl)pyrimidin-4-amine
CID 116796494
[2-(2-ethylazepan-1-yl)pyrimidin-4-yl]methanamine
CID 107542232
N-cyclopropyl-2-(2-ethylpiperidin-1-yl)pyrimidine-4-carboxamide
CID 109295796
2-(2-ethyl-3-oxopiperazin-1-yl)pyrimidine-4-carbothioamide
CID 107547470
2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidine-4-carboxylic acid
CID 167808639
2-(azepan-1-yl)pyrimidine-4-carbothioamide
CID 107546180
2-(2,4-dimethylpiperazin-1-yl)pyrimidine-4-carbothioamide
CID 114086676
2-[4-(hydroxymethyl)piperidin-1-yl]pyrimidine-4-carbothioamide
CID 107546542
N-(3-chlorophenyl)-2-(2-ethylpiperidin-1-yl)pyrimidine-4-carboxamide
CID 109312492
2-(2-ethylpiperidin-1-yl)-N-(4-piperidin-1-ylphenyl)pyrimidine-4-carboxamide
CID 109312527

Frequently Asked Questions

What is the IUPAC name of 2-(2-ethylpyrrolidin-1-yl)pyrimidine-4-carbothioamide?
The IUPAC name of 2-(2-ethylpyrrolidin-1-yl)pyrimidine-4-carbothioamide (CID 107546728) is 2-(2-ethylpyrrolidin-1-yl)pyrimidine-4-carbothioamide.
What is the SMILES notation for 2-(2-ethylpyrrolidin-1-yl)pyrimidine-4-carbothioamide?
The canonical SMILES for 2-(2-ethylpyrrolidin-1-yl)pyrimidine-4-carbothioamide is CCC1CCCN1c1nccc(C(N)=S)n1.
What is the InChIKey of 2-(2-ethylpyrrolidin-1-yl)pyrimidine-4-carbothioamide?
The InChIKey is ROPJAXJRORKTDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4S/c1-2-8-4-3-7-15(8)11-13-6-5-9(14-11)10(12)16/h5-6,8H,2-4,7H2,1H3,(H2,12,16).
What are the key properties of 2-(2-ethylpyrrolidin-1-yl)pyrimidine-4-carbothioamide?
2-(2-ethylpyrrolidin-1-yl)pyrimidine-4-carbothioamide has a molecular weight of 236.34 g/mol, XLogP of 1.49, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethylpyrrolidin-1-yl)pyrimidine-4-carbothioamide is sourced from PubChem (CID 107546728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).