1-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(2-methoxyethyl)thiourea

C16H20ClFN4OS — CID 19343009

IUPAC1-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(2-methoxyethyl)thiourea
SMILESCOCCNC(=S)Nc1c(C)nn(Cc2c(F)cccc2Cl)c1C
InChIInChI=1S/C16H20ClFN4OS/c1-10-15(20-16(24)19-7-8-23-3)11(2)22(21-10)9-12-13(17)5-4-6-14(12)18/h4-6H,7-9H2,1-3H3,(H2,19,20,24)
InChIKeyQUABLVQTSSJOQT-UHFFFAOYSA-N
MW370.88 g/mol
LogP3.27
Rot. Bonds6

About 1-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(2-methoxyethyl)thiourea

1-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(2-methoxyethyl)thiourea (PubChem CID 19343009) has the molecular formula C16H20ClFN4OS and a molecular weight of 370.88 g/mol. Its IUPAC name is 1-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(2-methoxyethyl)thiourea.

Molecular Properties

Compound Name1-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(2-methoxyethyl)thiourea
PubChem CID19343009
Molecular FormulaC16H20ClFN4OS
Molecular Weight370.88 g/mol
Exact Mass370.10
IUPAC Name1-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(2-methoxyethyl)thiourea
SMILESCOCCNC(=S)Nc1c(C)nn(Cc2c(F)cccc2Cl)c1C
InChIInChI=1S/C16H20ClFN4OS/c1-10-15(20-16(24)19-7-8-23-3)11(2)22(21-10)9-12-13(17)5-4-6-14(12)18/h4-6H,7-9H2,1-3H3,(H2,19,20,24)
InChIKeyQUABLVQTSSJOQT-UHFFFAOYSA-N
XLogP3.27
TPSA51.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.88
LogP ≤ 53.27
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-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(2-methoxyethyl)thiourea?
The IUPAC name of 1-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(2-methoxyethyl)thiourea (CID 19343009) is 1-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(2-methoxyethyl)thiourea.
What is the SMILES notation for 1-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(2-methoxyethyl)thiourea?
The canonical SMILES for 1-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(2-methoxyethyl)thiourea is COCCNC(=S)Nc1c(C)nn(Cc2c(F)cccc2Cl)c1C.
What is the InChIKey of 1-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(2-methoxyethyl)thiourea?
The InChIKey is QUABLVQTSSJOQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClFN4OS/c1-10-15(20-16(24)19-7-8-23-3)11(2)22(21-10)9-12-13(17)5-4-6-14(12)18/h4-6H,7-9H2,1-3H3,(H2,19,20,24).
What are the key properties of 1-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(2-methoxyethyl)thiourea?
1-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(2-methoxyethyl)thiourea has a molecular weight of 370.88 g/mol, XLogP of 3.27, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(2-methoxyethyl)thiourea is sourced from PubChem (CID 19343009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).