1-ethyl-3-(4-imidazol-1-yl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl)thiourea

C13H16N6S — CID 134134317

IUPAC1-ethyl-3-(4-imidazol-1-yl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl)thiourea
SMILESCCNC(=S)Nc1nc2c(c(-n3ccnc3)n1)CCC2
InChIInChI=1S/C13H16N6S/c1-2-15-13(20)18-12-16-10-5-3-4-9(10)11(17-12)19-7-6-14-8-19/h6-8H,2-5H2,1H3,(H2,15,16,17,18,20)
InChIKeyIUVOVKVQACVFFL-UHFFFAOYSA-N
MW288.38 g/mol
LogP1.46
Rot. Bonds3

About 1-ethyl-3-(4-imidazol-1-yl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl)thiourea

1-ethyl-3-(4-imidazol-1-yl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl)thiourea (PubChem CID 134134317) has the molecular formula C13H16N6S and a molecular weight of 288.38 g/mol. Its IUPAC name is 1-ethyl-3-(4-imidazol-1-yl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl)thiourea.

Molecular Properties

Compound Name1-ethyl-3-(4-imidazol-1-yl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl)thiourea
PubChem CID134134317
Molecular FormulaC13H16N6S
Molecular Weight288.38 g/mol
Exact Mass288.12
IUPAC Name1-ethyl-3-(4-imidazol-1-yl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl)thiourea
SMILESCCNC(=S)Nc1nc2c(c(-n3ccnc3)n1)CCC2
InChIInChI=1S/C13H16N6S/c1-2-15-13(20)18-12-16-10-5-3-4-9(10)11(17-12)19-7-6-14-8-19/h6-8H,2-5H2,1H3,(H2,15,16,17,18,20)
InChIKeyIUVOVKVQACVFFL-UHFFFAOYSA-N
XLogP1.46
TPSA67.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.38
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(4-imidazol-1-yl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl)thiourea?
The IUPAC name of 1-ethyl-3-(4-imidazol-1-yl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl)thiourea (CID 134134317) is 1-ethyl-3-(4-imidazol-1-yl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl)thiourea.
What is the SMILES notation for 1-ethyl-3-(4-imidazol-1-yl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl)thiourea?
The canonical SMILES for 1-ethyl-3-(4-imidazol-1-yl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl)thiourea is CCNC(=S)Nc1nc2c(c(-n3ccnc3)n1)CCC2.
What is the InChIKey of 1-ethyl-3-(4-imidazol-1-yl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl)thiourea?
The InChIKey is IUVOVKVQACVFFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N6S/c1-2-15-13(20)18-12-16-10-5-3-4-9(10)11(17-12)19-7-6-14-8-19/h6-8H,2-5H2,1H3,(H2,15,16,17,18,20).
What are the key properties of 1-ethyl-3-(4-imidazol-1-yl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl)thiourea?
1-ethyl-3-(4-imidazol-1-yl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl)thiourea has a molecular weight of 288.38 g/mol, XLogP of 1.46, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(4-imidazol-1-yl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl)thiourea is sourced from PubChem (CID 134134317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).