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

C17H12ClF3N4S — CID 17300753

IUPAC1-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-3-(2,4-difluorophenyl)thiourea
SMILESFc1ccc(NC(=S)Nc2cnn(Cc3ccc(F)cc3Cl)c2)c(F)c1
InChIInChI=1S/C17H12ClF3N4S/c18-14-5-11(19)2-1-10(14)8-25-9-13(7-22-25)23-17(26)24-16-4-3-12(20)6-15(16)21/h1-7,9H,8H2,(H2,23,24,26)
InChIKeyBWIRHRVXAGNOMN-UHFFFAOYSA-N
MW396.83 g/mol
LogP4.81
Rot. Bonds4

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

1-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-3-(2,4-difluorophenyl)thiourea (PubChem CID 17300753) has the molecular formula C17H12ClF3N4S and a molecular weight of 396.83 g/mol. Its IUPAC name is 1-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-3-(2,4-difluorophenyl)thiourea.

Molecular Properties

Compound Name1-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-3-(2,4-difluorophenyl)thiourea
PubChem CID17300753
Molecular FormulaC17H12ClF3N4S
Molecular Weight396.83 g/mol
Exact Mass396.04
IUPAC Name1-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-3-(2,4-difluorophenyl)thiourea
SMILESFc1ccc(NC(=S)Nc2cnn(Cc3ccc(F)cc3Cl)c2)c(F)c1
InChIInChI=1S/C17H12ClF3N4S/c18-14-5-11(19)2-1-10(14)8-25-9-13(7-22-25)23-17(26)24-16-4-3-12(20)6-15(16)21/h1-7,9H,8H2,(H2,23,24,26)
InChIKeyBWIRHRVXAGNOMN-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-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-3-methylthiourea
CID 19343967
1-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-3-(2,5-difluorophenyl)thiourea
CID 4777531
1-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-3-[3-(diethylamino)propyl]thiourea
CID 19343950
1-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-3-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]thiourea
CID 19342399
ethyl 4-[[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]carbamothioylamino]benzoate
CID 19343957
1-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-3-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]thiourea
CID 19405540
N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]propanamide
CID 19336125
1-[1-[(2,4-dichlorophenyl)methyl]pyrazol-4-yl]-3-(2-methoxyphenyl)thiourea
CID 19679341
1-[(2-chloro-4-fluorophenyl)methyl]-N-methylpyrazol-4-amine;hydrochloride
CID 175103248
1-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-3-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]thiourea
CID 19401322
1-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-3-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]thiourea
CID 19343971
N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-2-phenylacetamide
CID 19412651

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-3-(2,4-difluorophenyl)thiourea?
The IUPAC name of 1-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-3-(2,4-difluorophenyl)thiourea (CID 17300753) is 1-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-3-(2,4-difluorophenyl)thiourea.
What is the SMILES notation for 1-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-3-(2,4-difluorophenyl)thiourea?
The canonical SMILES for 1-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-3-(2,4-difluorophenyl)thiourea is Fc1ccc(NC(=S)Nc2cnn(Cc3ccc(F)cc3Cl)c2)c(F)c1.
What is the InChIKey of 1-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-3-(2,4-difluorophenyl)thiourea?
The InChIKey is BWIRHRVXAGNOMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClF3N4S/c18-14-5-11(19)2-1-10(14)8-25-9-13(7-22-25)23-17(26)24-16-4-3-12(20)6-15(16)21/h1-7,9H,8H2,(H2,23,24,26).
What are the key properties of 1-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-3-(2,4-difluorophenyl)thiourea?
1-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-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-4-fluorophenyl)methyl]pyrazol-4-yl]-3-(2,4-difluorophenyl)thiourea is sourced from PubChem (CID 17300753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).