1-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]-3-(3-chlorophenyl)thiourea

C17H14BrClN4OS — CID 19445555

IUPAC1-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]-3-(3-chlorophenyl)thiourea
SMILESS=C(Nc1cccc(Cl)c1)Nc1cnn(COc2ccc(Br)cc2)c1
InChIInChI=1S/C17H14BrClN4OS/c18-12-4-6-16(7-5-12)24-11-23-10-15(9-20-23)22-17(25)21-14-3-1-2-13(19)8-14/h1-10H,11H2,(H2,21,22,25)
InChIKeyLEVFFZGQZKLZKR-UHFFFAOYSA-N
MW437.75 g/mol
LogP5.14
Rot. Bonds5

About 1-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]-3-(3-chlorophenyl)thiourea

1-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]-3-(3-chlorophenyl)thiourea (PubChem CID 19445555) has the molecular formula C17H14BrClN4OS and a molecular weight of 437.75 g/mol. Its IUPAC name is 1-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]-3-(3-chlorophenyl)thiourea.

Molecular Properties

Compound Name1-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]-3-(3-chlorophenyl)thiourea
PubChem CID19445555
Molecular FormulaC17H14BrClN4OS
Molecular Weight437.75 g/mol
Exact Mass435.98
IUPAC Name1-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]-3-(3-chlorophenyl)thiourea
SMILESS=C(Nc1cccc(Cl)c1)Nc1cnn(COc2ccc(Br)cc2)c1
InChIInChI=1S/C17H14BrClN4OS/c18-12-4-6-16(7-5-12)24-11-23-10-15(9-20-23)22-17(25)21-14-3-1-2-13(19)8-14/h1-10H,11H2,(H2,21,22,25)
InChIKeyLEVFFZGQZKLZKR-UHFFFAOYSA-N
XLogP5.14
TPSA51.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.75
LogP ≤ 55.14
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-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]-3-(3,4-dichlorophenyl)thiourea
CID 19445585
1-(3-chlorophenyl)-3-[1-(ethoxymethyl)pyrazol-4-yl]thiourea
CID 19445925
1-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-3-[1-[(4-ethylphenoxy)methyl]pyrazol-4-yl]thiourea
CID 19344804
1-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]-3-(2-methylphenyl)thiourea
CID 19445501
1-(3-chlorophenyl)-3-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]thiourea
CID 19344144
1-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]-3-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea
CID 19445582
1-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]-3-(2,3-dimethylphenyl)thiourea
CID 19445499
N-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]-3-[(3-chlorophenoxy)methyl]benzamide
CID 19408700
1-butan-2-yl-3-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]thiourea
CID 19445498
1-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]-3-(furan-2-ylmethyl)thiourea
CID 19445548
1-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]-3-[3-(dimethylamino)propyl]thiourea
CID 19344912
1-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]-3-[2-(3,4-diethoxyphenyl)ethyl]thiourea
CID 19445560

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]-3-(3-chlorophenyl)thiourea?
The IUPAC name of 1-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]-3-(3-chlorophenyl)thiourea (CID 19445555) is 1-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]-3-(3-chlorophenyl)thiourea.
What is the SMILES notation for 1-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]-3-(3-chlorophenyl)thiourea?
The canonical SMILES for 1-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]-3-(3-chlorophenyl)thiourea is S=C(Nc1cccc(Cl)c1)Nc1cnn(COc2ccc(Br)cc2)c1.
What is the InChIKey of 1-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]-3-(3-chlorophenyl)thiourea?
The InChIKey is LEVFFZGQZKLZKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrClN4OS/c18-12-4-6-16(7-5-12)24-11-23-10-15(9-20-23)22-17(25)21-14-3-1-2-13(19)8-14/h1-10H,11H2,(H2,21,22,25).
What are the key properties of 1-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]-3-(3-chlorophenyl)thiourea?
1-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]-3-(3-chlorophenyl)thiourea has a molecular weight of 437.75 g/mol, XLogP of 5.14, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]-3-(3-chlorophenyl)thiourea is sourced from PubChem (CID 19445555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).