1-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-(2,5-dichlorophenyl)thiourea

C17H11BrCl3FN4S — CID 4772093

IUPAC1-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-(2,5-dichlorophenyl)thiourea
SMILESFc1cccc(Cl)c1Cn1cc(Br)c(NC(=S)Nc2cc(Cl)ccc2Cl)n1
InChIInChI=1S/C17H11BrCl3FN4S/c18-11-8-26(7-10-12(20)2-1-3-14(10)22)25-16(11)24-17(27)23-15-6-9(19)4-5-13(15)21/h1-6,8H,7H2,(H2,23,24,25,27)
InChIKeyYTFRIZBFXBQSMY-UHFFFAOYSA-N
MW508.63 g/mol
LogP6.60
Rot. Bonds4

About 1-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-(2,5-dichlorophenyl)thiourea

1-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-(2,5-dichlorophenyl)thiourea (PubChem CID 4772093) has the molecular formula C17H11BrCl3FN4S and a molecular weight of 508.63 g/mol. Its IUPAC name is 1-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-(2,5-dichlorophenyl)thiourea.

Molecular Properties

Compound Name1-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-(2,5-dichlorophenyl)thiourea
PubChem CID4772093
Molecular FormulaC17H11BrCl3FN4S
Molecular Weight508.63 g/mol
Exact Mass505.89
IUPAC Name1-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-(2,5-dichlorophenyl)thiourea
SMILESFc1cccc(Cl)c1Cn1cc(Br)c(NC(=S)Nc2cc(Cl)ccc2Cl)n1
InChIInChI=1S/C17H11BrCl3FN4S/c18-11-8-26(7-10-12(20)2-1-3-14(10)22)25-16(11)24-17(27)23-15-6-9(19)4-5-13(15)21/h1-6,8H,7H2,(H2,23,24,25,27)
InChIKeyYTFRIZBFXBQSMY-UHFFFAOYSA-N
XLogP6.60
TPSA41.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.63
LogP ≤ 56.60
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-[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-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-(2-chlorophenyl)thiourea
CID 19676847
1-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-[2-(difluoromethoxy)-4-methylphenyl]thiourea
CID 19397135
1-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-[2-(difluoromethoxy)-5-methylphenyl]thiourea
CID 19397136
1-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3-(2,4-dichlorophenyl)thiourea
CID 19397433
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-(furan-2-ylmethyl)thiourea
CID 19397094
1-[4-chloro-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-(2,5-dichlorophenyl)thiourea
CID 19401475
N-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-fluorobenzamide
CID 19287277
N-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]butanamide
CID 19287405
1-(3-chloro-2-fluorophenyl)-3-(2,5-dichlorophenyl)thiourea
CID 53365117
N-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-4-[(2,4-dichlorophenoxy)methyl]benzamide
CID 19287286

Frequently Asked Questions

What is the IUPAC name of 1-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-(2,5-dichlorophenyl)thiourea?
The IUPAC name of 1-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-(2,5-dichlorophenyl)thiourea (CID 4772093) is 1-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-(2,5-dichlorophenyl)thiourea.
What is the SMILES notation for 1-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-(2,5-dichlorophenyl)thiourea?
The canonical SMILES for 1-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-(2,5-dichlorophenyl)thiourea is Fc1cccc(Cl)c1Cn1cc(Br)c(NC(=S)Nc2cc(Cl)ccc2Cl)n1.
What is the InChIKey of 1-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-(2,5-dichlorophenyl)thiourea?
The InChIKey is YTFRIZBFXBQSMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11BrCl3FN4S/c18-11-8-26(7-10-12(20)2-1-3-14(10)22)25-16(11)24-17(27)23-15-6-9(19)4-5-13(15)21/h1-6,8H,7H2,(H2,23,24,25,27).
What are the key properties of 1-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-(2,5-dichlorophenyl)thiourea?
1-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-(2,5-dichlorophenyl)thiourea has a molecular weight of 508.63 g/mol, XLogP of 6.60, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-(2,5-dichlorophenyl)thiourea is sourced from PubChem (CID 4772093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).