1-ethyl-3-(6-pyrrolidin-1-ylpyrimidin-4-yl)thiourea

C11H17N5S — CID 134155316

IUPAC1-ethyl-3-(6-pyrrolidin-1-ylpyrimidin-4-yl)thiourea
SMILESCCNC(=S)Nc1cc(N2CCCC2)ncn1
InChIInChI=1S/C11H17N5S/c1-2-12-11(17)15-9-7-10(14-8-13-9)16-5-3-4-6-16/h7-8H,2-6H2,1H3,(H2,12,13,14,15,17)
InChIKeyBQUVTIVLMAVGPF-UHFFFAOYSA-N
MW251.36 g/mol
LogP1.38
Rot. Bonds3

About 1-ethyl-3-(6-pyrrolidin-1-ylpyrimidin-4-yl)thiourea

1-ethyl-3-(6-pyrrolidin-1-ylpyrimidin-4-yl)thiourea (PubChem CID 134155316) has the molecular formula C11H17N5S and a molecular weight of 251.36 g/mol. Its IUPAC name is 1-ethyl-3-(6-pyrrolidin-1-ylpyrimidin-4-yl)thiourea.

Molecular Properties

Compound Name1-ethyl-3-(6-pyrrolidin-1-ylpyrimidin-4-yl)thiourea
PubChem CID134155316
Molecular FormulaC11H17N5S
Molecular Weight251.36 g/mol
Exact Mass251.12
IUPAC Name1-ethyl-3-(6-pyrrolidin-1-ylpyrimidin-4-yl)thiourea
SMILESCCNC(=S)Nc1cc(N2CCCC2)ncn1
InChIInChI=1S/C11H17N5S/c1-2-12-11(17)15-9-7-10(14-8-13-9)16-5-3-4-6-16/h7-8H,2-6H2,1H3,(H2,12,13,14,15,17)
InChIKeyBQUVTIVLMAVGPF-UHFFFAOYSA-N
XLogP1.38
TPSA53.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.36
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(6-pyrrolidin-1-ylpyrimidin-4-yl)thiourea?
The IUPAC name of 1-ethyl-3-(6-pyrrolidin-1-ylpyrimidin-4-yl)thiourea (CID 134155316) is 1-ethyl-3-(6-pyrrolidin-1-ylpyrimidin-4-yl)thiourea.
What is the SMILES notation for 1-ethyl-3-(6-pyrrolidin-1-ylpyrimidin-4-yl)thiourea?
The canonical SMILES for 1-ethyl-3-(6-pyrrolidin-1-ylpyrimidin-4-yl)thiourea is CCNC(=S)Nc1cc(N2CCCC2)ncn1.
What is the InChIKey of 1-ethyl-3-(6-pyrrolidin-1-ylpyrimidin-4-yl)thiourea?
The InChIKey is BQUVTIVLMAVGPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N5S/c1-2-12-11(17)15-9-7-10(14-8-13-9)16-5-3-4-6-16/h7-8H,2-6H2,1H3,(H2,12,13,14,15,17).
What are the key properties of 1-ethyl-3-(6-pyrrolidin-1-ylpyrimidin-4-yl)thiourea?
1-ethyl-3-(6-pyrrolidin-1-ylpyrimidin-4-yl)thiourea has a molecular weight of 251.36 g/mol, XLogP of 1.38, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(6-pyrrolidin-1-ylpyrimidin-4-yl)thiourea is sourced from PubChem (CID 134155316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).