1-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-(2,4-difluorophenyl)thiourea

C17H12ClF3N4S — CID 17300752

IUPAC1-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-(2,4-difluorophenyl)thiourea
SMILESFc1ccc(NC(=S)Nc2ccn(Cc3c(F)cccc3Cl)n2)c(F)c1
InChIInChI=1S/C17H12ClF3N4S/c18-12-2-1-3-13(20)11(12)9-25-7-6-16(24-25)23-17(26)22-15-5-4-10(19)8-14(15)21/h1-8H,9H2,(H2,22,23,24,26)
InChIKeyCCOZSNYPJQFWQG-UHFFFAOYSA-N
MW396.83 g/mol
LogP4.81
Rot. Bonds4

About 1-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-(2,4-difluorophenyl)thiourea

1-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-(2,4-difluorophenyl)thiourea (PubChem CID 17300752) has the molecular formula C17H12ClF3N4S and a molecular weight of 396.83 g/mol. Its IUPAC name is 1-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-(2,4-difluorophenyl)thiourea.

Molecular Properties

Compound Name1-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-(2,4-difluorophenyl)thiourea
PubChem CID17300752
Molecular FormulaC17H12ClF3N4S
Molecular Weight396.83 g/mol
Exact Mass396.04
IUPAC Name1-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-(2,4-difluorophenyl)thiourea
SMILESFc1ccc(NC(=S)Nc2ccn(Cc3c(F)cccc3Cl)n2)c(F)c1
InChIInChI=1S/C17H12ClF3N4S/c18-12-2-1-3-13(20)11(12)9-25-7-6-16(24-25)23-17(26)22-15-5-4-10(19)8-14(15)21/h1-8H,9H2,(H2,22,23,24,26)
InChIKeyCCOZSNYPJQFWQG-UHFFFAOYSA-N
XLogP4.81
TPSA41.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.83
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1,3-bis[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]thiourea
CID 19395194
1-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-(1-methylpyrazol-3-yl)thiourea
CID 19401629
1-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-(2,3-dimethylphenyl)thiourea
CID 17374982
1-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-3-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]thiourea
CID 19401326
1-(2,4-difluorophenyl)-3-[1-[(4-methylphenyl)methyl]pyrazol-3-yl]thiourea
CID 19676977
1-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]thiourea
CID 19397438
1-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]thiourea
CID 19397134
1-(1-benzyl-4-chloropyrazol-3-yl)-3-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]thiourea
CID 19399520
1-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]thiourea
CID 19401309
N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]acetamide
CID 1247534
1-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-[(2,5-dimethylpyrazol-3-yl)methyl]thiourea
CID 19326894
1-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-3-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]thiourea
CID 19343465

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-(2,4-difluorophenyl)thiourea?
The IUPAC name of 1-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-(2,4-difluorophenyl)thiourea (CID 17300752) is 1-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-(2,4-difluorophenyl)thiourea.
What is the SMILES notation for 1-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-(2,4-difluorophenyl)thiourea?
The canonical SMILES for 1-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-(2,4-difluorophenyl)thiourea is Fc1ccc(NC(=S)Nc2ccn(Cc3c(F)cccc3Cl)n2)c(F)c1.
What is the InChIKey of 1-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-(2,4-difluorophenyl)thiourea?
The InChIKey is CCOZSNYPJQFWQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClF3N4S/c18-12-2-1-3-13(20)11(12)9-25-7-6-16(24-25)23-17(26)22-15-5-4-10(19)8-14(15)21/h1-8H,9H2,(H2,22,23,24,26).
What are the key properties of 1-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-(2,4-difluorophenyl)thiourea?
1-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-(2,4-difluorophenyl)thiourea has a molecular weight of 396.83 g/mol, XLogP of 4.81, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-(2,4-difluorophenyl)thiourea is sourced from PubChem (CID 17300752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).