1-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-[2-(trifluoromethyl)phenyl]thiourea

C18H12BrCl2F3N4S — CID 2208444

IUPAC1-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-[2-(trifluoromethyl)phenyl]thiourea
SMILESFC(F)(F)c1ccccc1NC(=S)Nc1nn(Cc2ccc(Cl)c(Cl)c2)cc1Br
InChIInChI=1S/C18H12BrCl2F3N4S/c19-12-9-28(8-10-5-6-13(20)14(21)7-10)27-16(12)26-17(29)25-15-4-2-1-3-11(15)18(22,23)24/h1-7,9H,8H2,(H2,25,26,27,29)
InChIKeyNRFSICZOHJTGNS-UHFFFAOYSA-N
MW524.19 g/mol
LogP6.83
Rot. Bonds4

About 1-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-[2-(trifluoromethyl)phenyl]thiourea

1-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-[2-(trifluoromethyl)phenyl]thiourea (PubChem CID 2208444) has the molecular formula C18H12BrCl2F3N4S and a molecular weight of 524.19 g/mol. Its IUPAC name is 1-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-[2-(trifluoromethyl)phenyl]thiourea.

Molecular Properties

Compound Name1-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-[2-(trifluoromethyl)phenyl]thiourea
PubChem CID2208444
Molecular FormulaC18H12BrCl2F3N4S
Molecular Weight524.19 g/mol
Exact Mass521.93
IUPAC Name1-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-[2-(trifluoromethyl)phenyl]thiourea
SMILESFC(F)(F)c1ccccc1NC(=S)Nc1nn(Cc2ccc(Cl)c(Cl)c2)cc1Br
InChIInChI=1S/C18H12BrCl2F3N4S/c19-12-9-28(8-10-5-6-13(20)14(21)7-10)27-16(12)26-17(29)25-15-4-2-1-3-11(15)18(22,23)24/h1-7,9H,8H2,(H2,25,26,27,29)
InChIKeyNRFSICZOHJTGNS-UHFFFAOYSA-N
XLogP6.83
TPSA41.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.19
LogP ≤ 56.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-[2-(trifluoromethyl)phenyl]thiourea?
The IUPAC name of 1-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-[2-(trifluoromethyl)phenyl]thiourea (CID 2208444) is 1-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-[2-(trifluoromethyl)phenyl]thiourea.
What is the SMILES notation for 1-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-[2-(trifluoromethyl)phenyl]thiourea?
The canonical SMILES for 1-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-[2-(trifluoromethyl)phenyl]thiourea is FC(F)(F)c1ccccc1NC(=S)Nc1nn(Cc2ccc(Cl)c(Cl)c2)cc1Br.
What is the InChIKey of 1-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-[2-(trifluoromethyl)phenyl]thiourea?
The InChIKey is NRFSICZOHJTGNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12BrCl2F3N4S/c19-12-9-28(8-10-5-6-13(20)14(21)7-10)27-16(12)26-17(29)25-15-4-2-1-3-11(15)18(22,23)24/h1-7,9H,8H2,(H2,25,26,27,29).
What are the key properties of 1-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-[2-(trifluoromethyl)phenyl]thiourea?
1-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-[2-(trifluoromethyl)phenyl]thiourea has a molecular weight of 524.19 g/mol, XLogP of 6.83, 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-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-[2-(trifluoromethyl)phenyl]thiourea is sourced from PubChem (CID 2208444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).