1-methyl-3-(2-oxo-2-pyridin-4-ylethyl)thiourea

C9H11N3OS — CID 58535105

IUPAC1-methyl-3-(2-oxo-2-pyridin-4-ylethyl)thiourea
SMILESCNC(=S)NCC(=O)c1ccncc1
InChIInChI=1S/C9H11N3OS/c1-10-9(14)12-6-8(13)7-2-4-11-5-3-7/h2-5H,6H2,1H3,(H2,10,12,14)
InChIKeyGYHCTNDWEYKRRD-UHFFFAOYSA-N
MW209.27 g/mol
LogP0.36
Rot. Bonds3

About 1-methyl-3-(2-oxo-2-pyridin-4-ylethyl)thiourea

1-methyl-3-(2-oxo-2-pyridin-4-ylethyl)thiourea (PubChem CID 58535105) has the molecular formula C9H11N3OS and a molecular weight of 209.27 g/mol. Its IUPAC name is 1-methyl-3-(2-oxo-2-pyridin-4-ylethyl)thiourea.

Molecular Properties

Compound Name1-methyl-3-(2-oxo-2-pyridin-4-ylethyl)thiourea
PubChem CID58535105
Molecular FormulaC9H11N3OS
Molecular Weight209.27 g/mol
Exact Mass209.06
IUPAC Name1-methyl-3-(2-oxo-2-pyridin-4-ylethyl)thiourea
SMILESCNC(=S)NCC(=O)c1ccncc1
InChIInChI=1S/C9H11N3OS/c1-10-9(14)12-6-8(13)7-2-4-11-5-3-7/h2-5H,6H2,1H3,(H2,10,12,14)
InChIKeyGYHCTNDWEYKRRD-UHFFFAOYSA-N
XLogP0.36
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.27
LogP ≤ 50.36
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

1-methyl-3-(pyridin-4-ylmethyl)thiourea
CID 2725230
N-[2-(methylamino)-2-oxoethyl]pyridine-4-carboxamide
CID 58188881
1-methyl-3-(2-pyridin-4-ylethyl)thiourea
CID 116507585
2,4-dioxo-4-pyridin-4-ylbutanoic acid
CID 516697
1-methyl-3-[2-(pyridin-4-ylmethylamino)ethyl]thiourea
CID 21441086
N-(3,3-dimethyl-2-oxobutyl)pyridine-4-carboxamide
CID 856904
propan-2-yl 3-oxo-3-pyridin-4-ylpropanoate
CID 22925238
[methyl(pyridine-4-carbonyl)amino]thiourea
CID 91311342
2-(4-aminophenyl)-1-pyridin-4-ylethanone
CID 154541759
2-azido-1-pyridin-4-ylethanone
CID 98883069
1-pyridin-4-ylhexadecan-1-one
CID 102412701
4-oxo-4-pyridin-4-ylbutanehydrazide
CID 173353561

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-(2-oxo-2-pyridin-4-ylethyl)thiourea?
The IUPAC name of 1-methyl-3-(2-oxo-2-pyridin-4-ylethyl)thiourea (CID 58535105) is 1-methyl-3-(2-oxo-2-pyridin-4-ylethyl)thiourea.
What is the SMILES notation for 1-methyl-3-(2-oxo-2-pyridin-4-ylethyl)thiourea?
The canonical SMILES for 1-methyl-3-(2-oxo-2-pyridin-4-ylethyl)thiourea is CNC(=S)NCC(=O)c1ccncc1.
What is the InChIKey of 1-methyl-3-(2-oxo-2-pyridin-4-ylethyl)thiourea?
The InChIKey is GYHCTNDWEYKRRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3OS/c1-10-9(14)12-6-8(13)7-2-4-11-5-3-7/h2-5H,6H2,1H3,(H2,10,12,14).
What are the key properties of 1-methyl-3-(2-oxo-2-pyridin-4-ylethyl)thiourea?
1-methyl-3-(2-oxo-2-pyridin-4-ylethyl)thiourea has a molecular weight of 209.27 g/mol, XLogP of 0.36, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-(2-oxo-2-pyridin-4-ylethyl)thiourea is sourced from PubChem (CID 58535105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).