1-(2-methoxyethyl)-3-(1-methylpyrazol-3-yl)thiourea

C8H14N4OS — CID 2169101

IUPAC1-(2-methoxyethyl)-3-(1-methylpyrazol-3-yl)thiourea
SMILESCOCCNC(=S)Nc1ccn(C)n1
InChIInChI=1S/C8H14N4OS/c1-12-5-3-7(11-12)10-8(14)9-4-6-13-2/h3,5H,4,6H2,1-2H3,(H2,9,10,11,14)
InChIKeyDAUQWEKFENQHED-UHFFFAOYSA-N
MW214.29 g/mol
LogP0.35
Rot. Bonds4

About 1-(2-methoxyethyl)-3-(1-methylpyrazol-3-yl)thiourea

1-(2-methoxyethyl)-3-(1-methylpyrazol-3-yl)thiourea (PubChem CID 2169101) has the molecular formula C8H14N4OS and a molecular weight of 214.29 g/mol. Its IUPAC name is 1-(2-methoxyethyl)-3-(1-methylpyrazol-3-yl)thiourea.

Molecular Properties

Compound Name1-(2-methoxyethyl)-3-(1-methylpyrazol-3-yl)thiourea
PubChem CID2169101
Molecular FormulaC8H14N4OS
Molecular Weight214.29 g/mol
Exact Mass214.09
IUPAC Name1-(2-methoxyethyl)-3-(1-methylpyrazol-3-yl)thiourea
SMILESCOCCNC(=S)Nc1ccn(C)n1
InChIInChI=1S/C8H14N4OS/c1-12-5-3-7(11-12)10-8(14)9-4-6-13-2/h3,5H,4,6H2,1-2H3,(H2,9,10,11,14)
InChIKeyDAUQWEKFENQHED-UHFFFAOYSA-N
XLogP0.35
TPSA51.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.29
LogP ≤ 50.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxyethyl)-3-(1-methylpyrazol-3-yl)thiourea?
The IUPAC name of 1-(2-methoxyethyl)-3-(1-methylpyrazol-3-yl)thiourea (CID 2169101) is 1-(2-methoxyethyl)-3-(1-methylpyrazol-3-yl)thiourea.
What is the SMILES notation for 1-(2-methoxyethyl)-3-(1-methylpyrazol-3-yl)thiourea?
The canonical SMILES for 1-(2-methoxyethyl)-3-(1-methylpyrazol-3-yl)thiourea is COCCNC(=S)Nc1ccn(C)n1.
What is the InChIKey of 1-(2-methoxyethyl)-3-(1-methylpyrazol-3-yl)thiourea?
The InChIKey is DAUQWEKFENQHED-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N4OS/c1-12-5-3-7(11-12)10-8(14)9-4-6-13-2/h3,5H,4,6H2,1-2H3,(H2,9,10,11,14).
What are the key properties of 1-(2-methoxyethyl)-3-(1-methylpyrazol-3-yl)thiourea?
1-(2-methoxyethyl)-3-(1-methylpyrazol-3-yl)thiourea has a molecular weight of 214.29 g/mol, XLogP of 0.35, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxyethyl)-3-(1-methylpyrazol-3-yl)thiourea is sourced from PubChem (CID 2169101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).