N-(6-oxo-1H-pyrimidin-5-yl)pyrrolidine-1-carbothioamide

C9H12N4OS — CID 142789283

IUPACN-(6-oxo-1H-pyrimidin-5-yl)pyrrolidine-1-carbothioamide
SMILESO=c1[nH]cncc1NC(=S)N1CCCC1
InChIInChI=1S/C9H12N4OS/c14-8-7(5-10-6-11-8)12-9(15)13-3-1-2-4-13/h5-6H,1-4H2,(H,12,15)(H,10,11,14)
InChIKeyOUQOGCRVUWGKFO-UHFFFAOYSA-N
MW224.29 g/mol
LogP0.56
Rot. Bonds1

About N-(6-oxo-1H-pyrimidin-5-yl)pyrrolidine-1-carbothioamide

N-(6-oxo-1H-pyrimidin-5-yl)pyrrolidine-1-carbothioamide (PubChem CID 142789283) has the molecular formula C9H12N4OS and a molecular weight of 224.29 g/mol. Its IUPAC name is N-(6-oxo-1H-pyrimidin-5-yl)pyrrolidine-1-carbothioamide.

Molecular Properties

Compound NameN-(6-oxo-1H-pyrimidin-5-yl)pyrrolidine-1-carbothioamide
PubChem CID142789283
Molecular FormulaC9H12N4OS
Molecular Weight224.29 g/mol
Exact Mass224.07
IUPAC NameN-(6-oxo-1H-pyrimidin-5-yl)pyrrolidine-1-carbothioamide
SMILESO=c1[nH]cncc1NC(=S)N1CCCC1
InChIInChI=1S/C9H12N4OS/c14-8-7(5-10-6-11-8)12-9(15)13-3-1-2-4-13/h5-6H,1-4H2,(H,12,15)(H,10,11,14)
InChIKeyOUQOGCRVUWGKFO-UHFFFAOYSA-N
XLogP0.56
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.29
LogP ≤ 50.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-amino-2-pyrrolidin-1-yl-1H-pyrimidin-6-one
CID 20276682
5-Amino-1-pyrrolidin-2-ylpyrimidin-4-one
CID 115114296
2-(Pyrrolidin-1-yl)-8-sulfanylidene-3,7,8,9-tetrahydro-6H-purin-6-one
CID 135455366

Frequently Asked Questions

What is the IUPAC name of N-(6-oxo-1H-pyrimidin-5-yl)pyrrolidine-1-carbothioamide?
The IUPAC name of N-(6-oxo-1H-pyrimidin-5-yl)pyrrolidine-1-carbothioamide (CID 142789283) is N-(6-oxo-1H-pyrimidin-5-yl)pyrrolidine-1-carbothioamide.
What is the SMILES notation for N-(6-oxo-1H-pyrimidin-5-yl)pyrrolidine-1-carbothioamide?
The canonical SMILES for N-(6-oxo-1H-pyrimidin-5-yl)pyrrolidine-1-carbothioamide is O=c1[nH]cncc1NC(=S)N1CCCC1.
What is the InChIKey of N-(6-oxo-1H-pyrimidin-5-yl)pyrrolidine-1-carbothioamide?
The InChIKey is OUQOGCRVUWGKFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N4OS/c14-8-7(5-10-6-11-8)12-9(15)13-3-1-2-4-13/h5-6H,1-4H2,(H,12,15)(H,10,11,14).
What are the key properties of N-(6-oxo-1H-pyrimidin-5-yl)pyrrolidine-1-carbothioamide?
N-(6-oxo-1H-pyrimidin-5-yl)pyrrolidine-1-carbothioamide has a molecular weight of 224.29 g/mol, XLogP of 0.56, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-oxo-1H-pyrimidin-5-yl)pyrrolidine-1-carbothioamide is sourced from PubChem (CID 142789283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).