1-butyl-3-[1-(2-methoxyethyl)pyrazol-4-yl]thiourea

C11H20N4OS — CID 113226469

IUPAC1-butyl-3-[1-(2-methoxyethyl)pyrazol-4-yl]thiourea
SMILESCCCCNC(=S)Nc1cnn(CCOC)c1
InChIInChI=1S/C11H20N4OS/c1-3-4-5-12-11(17)14-10-8-13-15(9-10)6-7-16-2/h8-9H,3-7H2,1-2H3,(H2,12,14,17)
InChIKeyBDTXHEZKSMMZTI-UHFFFAOYSA-N
MW256.37 g/mol
LogP1.62
Rot. Bonds7

About 1-butyl-3-[1-(2-methoxyethyl)pyrazol-4-yl]thiourea

1-butyl-3-[1-(2-methoxyethyl)pyrazol-4-yl]thiourea (PubChem CID 113226469) has the molecular formula C11H20N4OS and a molecular weight of 256.37 g/mol. Its IUPAC name is 1-butyl-3-[1-(2-methoxyethyl)pyrazol-4-yl]thiourea.

Molecular Properties

Compound Name1-butyl-3-[1-(2-methoxyethyl)pyrazol-4-yl]thiourea
PubChem CID113226469
Molecular FormulaC11H20N4OS
Molecular Weight256.37 g/mol
Exact Mass256.14
IUPAC Name1-butyl-3-[1-(2-methoxyethyl)pyrazol-4-yl]thiourea
SMILESCCCCNC(=S)Nc1cnn(CCOC)c1
InChIInChI=1S/C11H20N4OS/c1-3-4-5-12-11(17)14-10-8-13-15(9-10)6-7-16-2/h8-9H,3-7H2,1-2H3,(H2,12,14,17)
InChIKeyBDTXHEZKSMMZTI-UHFFFAOYSA-N
XLogP1.62
TPSA51.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.37
LogP ≤ 51.62
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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Related Compounds

1-ethyl-3-[1-(2-methoxyethyl)pyrazol-4-yl]thiourea
CID 115590262
1-[1-(ethoxymethyl)pyrazol-4-yl]-3-(2-methoxyethyl)thiourea
CID 19445962
1-[1-(2-methoxyethyl)pyrazol-4-yl]-3-(1-methoxypropan-2-yl)thiourea
CID 113226468
1-[1-[(1-ethylpyrazol-4-yl)methyl]pyrazol-4-yl]-3-(3-methoxypropyl)thiourea
CID 19445813
1-butyl-3-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]thiourea
CID 19445996
1-(3-ethoxypropyl)-3-(1-ethylpyrazol-4-yl)thiourea
CID 115590234
N-ethyl-1-(2-methoxyethyl)pyrazol-4-amine
CID 43729152
1-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-3-(3-methoxypropyl)thiourea
CID 19344076
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[1-(methoxymethyl)pyrazol-4-yl]thiourea
CID 19445663
2-amino-N-[1-(2-methoxyethyl)pyrazol-4-yl]pentanamide;hydrochloride
CID 119292254
N-[1-(2-methoxyethyl)pyrazol-4-yl]but-2-enamide
CID 78968035
1-butyl-3-(1-ethylpyrazol-4-yl)urea
CID 47200322

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-[1-(2-methoxyethyl)pyrazol-4-yl]thiourea?
The IUPAC name of 1-butyl-3-[1-(2-methoxyethyl)pyrazol-4-yl]thiourea (CID 113226469) is 1-butyl-3-[1-(2-methoxyethyl)pyrazol-4-yl]thiourea.
What is the SMILES notation for 1-butyl-3-[1-(2-methoxyethyl)pyrazol-4-yl]thiourea?
The canonical SMILES for 1-butyl-3-[1-(2-methoxyethyl)pyrazol-4-yl]thiourea is CCCCNC(=S)Nc1cnn(CCOC)c1.
What is the InChIKey of 1-butyl-3-[1-(2-methoxyethyl)pyrazol-4-yl]thiourea?
The InChIKey is BDTXHEZKSMMZTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N4OS/c1-3-4-5-12-11(17)14-10-8-13-15(9-10)6-7-16-2/h8-9H,3-7H2,1-2H3,(H2,12,14,17).
What are the key properties of 1-butyl-3-[1-(2-methoxyethyl)pyrazol-4-yl]thiourea?
1-butyl-3-[1-(2-methoxyethyl)pyrazol-4-yl]thiourea has a molecular weight of 256.37 g/mol, XLogP of 1.62, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[1-(2-methoxyethyl)pyrazol-4-yl]thiourea is sourced from PubChem (CID 113226469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).