1-(2-methoxyethyl)-3-[(1-methylpyrazol-3-yl)methyl]thiourea

C9H16N4OS — CID 17276866

IUPAC1-(2-methoxyethyl)-3-[(1-methylpyrazol-3-yl)methyl]thiourea
SMILESCOCCNC(=S)NCc1ccn(C)n1
InChIInChI=1S/C9H16N4OS/c1-13-5-3-8(12-13)7-11-9(15)10-4-6-14-2/h3,5H,4,6-7H2,1-2H3,(H2,10,11,15)
InChIKeyJITXMKNRXGVHOK-UHFFFAOYSA-N
MW228.32 g/mol
LogP0.03
Rot. Bonds5

About 1-(2-methoxyethyl)-3-[(1-methylpyrazol-3-yl)methyl]thiourea

1-(2-methoxyethyl)-3-[(1-methylpyrazol-3-yl)methyl]thiourea (PubChem CID 17276866) has the molecular formula C9H16N4OS and a molecular weight of 228.32 g/mol. Its IUPAC name is 1-(2-methoxyethyl)-3-[(1-methylpyrazol-3-yl)methyl]thiourea.

Molecular Properties

Compound Name1-(2-methoxyethyl)-3-[(1-methylpyrazol-3-yl)methyl]thiourea
PubChem CID17276866
Molecular FormulaC9H16N4OS
Molecular Weight228.32 g/mol
Exact Mass228.10
IUPAC Name1-(2-methoxyethyl)-3-[(1-methylpyrazol-3-yl)methyl]thiourea
SMILESCOCCNC(=S)NCc1ccn(C)n1
InChIInChI=1S/C9H16N4OS/c1-13-5-3-8(12-13)7-11-9(15)10-4-6-14-2/h3,5H,4,6-7H2,1-2H3,(H2,10,11,15)
InChIKeyJITXMKNRXGVHOK-UHFFFAOYSA-N
XLogP0.03
TPSA51.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.32
LogP ≤ 50.03
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)methyl]thiourea?
The IUPAC name of 1-(2-methoxyethyl)-3-[(1-methylpyrazol-3-yl)methyl]thiourea (CID 17276866) is 1-(2-methoxyethyl)-3-[(1-methylpyrazol-3-yl)methyl]thiourea.
What is the SMILES notation for 1-(2-methoxyethyl)-3-[(1-methylpyrazol-3-yl)methyl]thiourea?
The canonical SMILES for 1-(2-methoxyethyl)-3-[(1-methylpyrazol-3-yl)methyl]thiourea is COCCNC(=S)NCc1ccn(C)n1.
What is the InChIKey of 1-(2-methoxyethyl)-3-[(1-methylpyrazol-3-yl)methyl]thiourea?
The InChIKey is JITXMKNRXGVHOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N4OS/c1-13-5-3-8(12-13)7-11-9(15)10-4-6-14-2/h3,5H,4,6-7H2,1-2H3,(H2,10,11,15).
What are the key properties of 1-(2-methoxyethyl)-3-[(1-methylpyrazol-3-yl)methyl]thiourea?
1-(2-methoxyethyl)-3-[(1-methylpyrazol-3-yl)methyl]thiourea has a molecular weight of 228.32 g/mol, XLogP of 0.03, 5 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)methyl]thiourea is sourced from PubChem (CID 17276866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).