2-pyrrolidin-1-yl-1H-pyrimidine-6-thione

C8H11N3S — CID 106476302

IUPAC2-pyrrolidin-1-yl-1H-pyrimidine-6-thione
SMILESS=c1ccnc(N2CCCC2)[nH]1
InChIInChI=1S/C8H11N3S/c12-7-3-4-9-8(10-7)11-5-1-2-6-11/h3-4H,1-2,5-6H2,(H,9,10,12)
InChIKeyFQJOLBLMRNEXKP-UHFFFAOYSA-N
MW181.26 g/mol
LogP1.74
Rot. Bonds1

About 2-pyrrolidin-1-yl-1H-pyrimidine-6-thione

2-pyrrolidin-1-yl-1H-pyrimidine-6-thione (PubChem CID 106476302) has the molecular formula C8H11N3S and a molecular weight of 181.26 g/mol. Its IUPAC name is 2-pyrrolidin-1-yl-1H-pyrimidine-6-thione.

Molecular Properties

Compound Name2-pyrrolidin-1-yl-1H-pyrimidine-6-thione
PubChem CID106476302
Molecular FormulaC8H11N3S
Molecular Weight181.26 g/mol
Exact Mass181.07
IUPAC Name2-pyrrolidin-1-yl-1H-pyrimidine-6-thione
SMILESS=c1ccnc(N2CCCC2)[nH]1
InChIInChI=1S/C8H11N3S/c12-7-3-4-9-8(10-7)11-5-1-2-6-11/h3-4H,1-2,5-6H2,(H,9,10,12)
InChIKeyFQJOLBLMRNEXKP-UHFFFAOYSA-N
XLogP1.74
TPSA31.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.26
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(Dimethylamino)-4(3H)-pyrimidinethione
CID 64829651
2-(3-fluoropyrrolidin-1-yl)-1H-pyrimidine-6-thione
CID 123313445
2-piperidin-1-yl-1H-pyrimidine-6-thione
CID 106476332
6-(Pyrrolidin-1-yl)pyrimidine-4-thiol
CID 33697875
2-(azepan-1-yl)-1H-pyrimidine-6-thione
CID 106476331
2-(diethylamino)-1H-pyrimidine-6-thione
CID 106476465
5-bromo-2-pyrrolidin-1-yl-1H-pyrimidine-6-thione
CID 106480765
2-(2-pyrrolidin-1-ylethyl)-1H-pyrimidine-6-thione
CID 130863710

Frequently Asked Questions

What is the IUPAC name of 2-pyrrolidin-1-yl-1H-pyrimidine-6-thione?
The IUPAC name of 2-pyrrolidin-1-yl-1H-pyrimidine-6-thione (CID 106476302) is 2-pyrrolidin-1-yl-1H-pyrimidine-6-thione.
What is the SMILES notation for 2-pyrrolidin-1-yl-1H-pyrimidine-6-thione?
The canonical SMILES for 2-pyrrolidin-1-yl-1H-pyrimidine-6-thione is S=c1ccnc(N2CCCC2)[nH]1.
What is the InChIKey of 2-pyrrolidin-1-yl-1H-pyrimidine-6-thione?
The InChIKey is FQJOLBLMRNEXKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3S/c12-7-3-4-9-8(10-7)11-5-1-2-6-11/h3-4H,1-2,5-6H2,(H,9,10,12).
What are the key properties of 2-pyrrolidin-1-yl-1H-pyrimidine-6-thione?
2-pyrrolidin-1-yl-1H-pyrimidine-6-thione has a molecular weight of 181.26 g/mol, XLogP of 1.74, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pyrrolidin-1-yl-1H-pyrimidine-6-thione is sourced from PubChem (CID 106476302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).