1-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-(furan-2-ylmethyl)thiourea

C16H13BrClFN4OS — CID 19397094

IUPAC1-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-(furan-2-ylmethyl)thiourea
SMILESFc1cccc(Cl)c1Cn1cc(Br)c(NC(=S)NCc2ccco2)n1
InChIInChI=1S/C16H13BrClFN4OS/c17-12-9-23(8-11-13(18)4-1-5-14(11)19)22-15(12)21-16(25)20-7-10-3-2-6-24-10/h1-6,9H,7-8H2,(H2,20,21,22,25)
InChIKeyZKVXYYQUQFRDKX-UHFFFAOYSA-N
MW443.73 g/mol
LogP4.57
Rot. Bonds5

About 1-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-(furan-2-ylmethyl)thiourea

1-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-(furan-2-ylmethyl)thiourea (PubChem CID 19397094) has the molecular formula C16H13BrClFN4OS and a molecular weight of 443.73 g/mol. Its IUPAC name is 1-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-(furan-2-ylmethyl)thiourea.

Molecular Properties

Compound Name1-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-(furan-2-ylmethyl)thiourea
PubChem CID19397094
Molecular FormulaC16H13BrClFN4OS
Molecular Weight443.73 g/mol
Exact Mass441.97
IUPAC Name1-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-(furan-2-ylmethyl)thiourea
SMILESFc1cccc(Cl)c1Cn1cc(Br)c(NC(=S)NCc2ccco2)n1
InChIInChI=1S/C16H13BrClFN4OS/c17-12-9-23(8-11-13(18)4-1-5-14(11)19)22-15(12)21-16(25)20-7-10-3-2-6-24-10/h1-6,9H,7-8H2,(H2,20,21,22,25)
InChIKeyZKVXYYQUQFRDKX-UHFFFAOYSA-N
XLogP4.57
TPSA55.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.73
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-(furan-2-ylmethyl)thiourea
CID 19397160
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-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-(2,5-dichlorophenyl)thiourea
CID 4772093
1-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]thiourea
CID 19397438
N-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]butanamide
CID 19287405
1-[4-chloro-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-(2-methoxyethyl)thiourea
CID 17374630
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
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]-2-(difluoromethyl)pyrazole-3-carboxamide
CID 19506854
1-(1-benzylpyrazol-4-yl)-3-[4-chloro-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]thiourea
CID 19399416
1-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-(2-chlorophenyl)thiourea
CID 19676847

Frequently Asked Questions

What is the IUPAC name of 1-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-(furan-2-ylmethyl)thiourea?
The IUPAC name of 1-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-(furan-2-ylmethyl)thiourea (CID 19397094) is 1-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-(furan-2-ylmethyl)thiourea.
What is the SMILES notation for 1-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-(furan-2-ylmethyl)thiourea?
The canonical SMILES for 1-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-(furan-2-ylmethyl)thiourea is Fc1cccc(Cl)c1Cn1cc(Br)c(NC(=S)NCc2ccco2)n1.
What is the InChIKey of 1-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-(furan-2-ylmethyl)thiourea?
The InChIKey is ZKVXYYQUQFRDKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrClFN4OS/c17-12-9-23(8-11-13(18)4-1-5-14(11)19)22-15(12)21-16(25)20-7-10-3-2-6-24-10/h1-6,9H,7-8H2,(H2,20,21,22,25).
What are the key properties of 1-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-(furan-2-ylmethyl)thiourea?
1-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-(furan-2-ylmethyl)thiourea has a molecular weight of 443.73 g/mol, XLogP of 4.57, 5 rotatable bonds, 2 hydrogen bond donors, and 4 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-(furan-2-ylmethyl)thiourea is sourced from PubChem (CID 19397094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).