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

C18H24ClFN4OS — CID 19342989

IUPAC1-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(3-ethoxypropyl)thiourea
SMILESCCOCCCNC(=S)Nc1c(C)nn(Cc2c(F)cccc2Cl)c1C
InChIInChI=1S/C18H24ClFN4OS/c1-4-25-10-6-9-21-18(26)22-17-12(2)23-24(13(17)3)11-14-15(19)7-5-8-16(14)20/h5,7-8H,4,6,9-11H2,1-3H3,(H2,21,22,26)
InChIKeyIDKFDJSHFXIMGS-UHFFFAOYSA-N
MW398.94 g/mol
LogP4.05
Rot. Bonds8

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

1-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(3-ethoxypropyl)thiourea (PubChem CID 19342989) has the molecular formula C18H24ClFN4OS and a molecular weight of 398.94 g/mol. Its IUPAC name is 1-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(3-ethoxypropyl)thiourea.

Molecular Properties

Compound Name1-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(3-ethoxypropyl)thiourea
PubChem CID19342989
Molecular FormulaC18H24ClFN4OS
Molecular Weight398.94 g/mol
Exact Mass398.13
IUPAC Name1-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(3-ethoxypropyl)thiourea
SMILESCCOCCCNC(=S)Nc1c(C)nn(Cc2c(F)cccc2Cl)c1C
InChIInChI=1S/C18H24ClFN4OS/c1-4-25-10-6-9-21-18(26)22-17-12(2)23-24(13(17)3)11-14-15(19)7-5-8-16(14)20/h5,7-8H,4,6,9-11H2,1-3H3,(H2,21,22,26)
InChIKeyIDKFDJSHFXIMGS-UHFFFAOYSA-N
XLogP4.05
TPSA51.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.94
LogP ≤ 54.05
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-(3-ethoxypropyl)thiourea?
The IUPAC name of 1-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(3-ethoxypropyl)thiourea (CID 19342989) is 1-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(3-ethoxypropyl)thiourea.
What is the SMILES notation for 1-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(3-ethoxypropyl)thiourea?
The canonical SMILES for 1-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(3-ethoxypropyl)thiourea is CCOCCCNC(=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-(3-ethoxypropyl)thiourea?
The InChIKey is IDKFDJSHFXIMGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24ClFN4OS/c1-4-25-10-6-9-21-18(26)22-17-12(2)23-24(13(17)3)11-14-15(19)7-5-8-16(14)20/h5,7-8H,4,6,9-11H2,1-3H3,(H2,21,22,26).
What are the key properties of 1-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(3-ethoxypropyl)thiourea?
1-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(3-ethoxypropyl)thiourea has a molecular weight of 398.94 g/mol, XLogP of 4.05, 8 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-(3-ethoxypropyl)thiourea is sourced from PubChem (CID 19342989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).