1-ethyl-3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)thiourea

C8H12N4OS — CID 137202729

IUPAC1-ethyl-3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)thiourea
SMILESCCNC(=S)Nc1nc(C)cc(=O)[nH]1
InChIInChI=1S/C8H12N4OS/c1-3-9-8(14)12-7-10-5(2)4-6(13)11-7/h4H,3H2,1-2H3,(H3,9,10,11,12,13,14)
InChIKeyJTBWAFAAYPMBPV-UHFFFAOYSA-N
MW212.28 g/mol
LogP0.38
Rot. Bonds2

About 1-ethyl-3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)thiourea

1-ethyl-3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)thiourea (PubChem CID 137202729) has the molecular formula C8H12N4OS and a molecular weight of 212.28 g/mol. Its IUPAC name is 1-ethyl-3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)thiourea.

Molecular Properties

Compound Name1-ethyl-3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)thiourea
PubChem CID137202729
Molecular FormulaC8H12N4OS
Molecular Weight212.28 g/mol
Exact Mass212.07
IUPAC Name1-ethyl-3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)thiourea
SMILESCCNC(=S)Nc1nc(C)cc(=O)[nH]1
InChIInChI=1S/C8H12N4OS/c1-3-9-8(14)12-7-10-5(2)4-6(13)11-7/h4H,3H2,1-2H3,(H3,9,10,11,12,13,14)
InChIKeyJTBWAFAAYPMBPV-UHFFFAOYSA-N
XLogP0.38
TPSA69.81 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.28
LogP ≤ 50.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-methyl-6-oxo-1H-pyrimidin-2-yl)thiourea?
The IUPAC name of 1-ethyl-3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)thiourea (CID 137202729) is 1-ethyl-3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)thiourea.
What is the SMILES notation for 1-ethyl-3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)thiourea?
The canonical SMILES for 1-ethyl-3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)thiourea is CCNC(=S)Nc1nc(C)cc(=O)[nH]1.
What is the InChIKey of 1-ethyl-3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)thiourea?
The InChIKey is JTBWAFAAYPMBPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N4OS/c1-3-9-8(14)12-7-10-5(2)4-6(13)11-7/h4H,3H2,1-2H3,(H3,9,10,11,12,13,14).
What are the key properties of 1-ethyl-3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)thiourea?
1-ethyl-3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)thiourea has a molecular weight of 212.28 g/mol, XLogP of 0.38, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)thiourea is sourced from PubChem (CID 137202729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).