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

C17H13BrCl2N4OS — CID 19445585

IUPAC1-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]-3-(3,4-dichlorophenyl)thiourea
SMILESS=C(Nc1ccc(Cl)c(Cl)c1)Nc1cnn(COc2ccc(Br)cc2)c1
InChIInChI=1S/C17H13BrCl2N4OS/c18-11-1-4-14(5-2-11)25-10-24-9-13(8-21-24)23-17(26)22-12-3-6-15(19)16(20)7-12/h1-9H,10H2,(H2,22,23,26)
InChIKeyRSPLUZMZHSVFMZ-UHFFFAOYSA-N
MW472.20 g/mol
LogP5.80
Rot. Bonds5

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

1-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]-3-(3,4-dichlorophenyl)thiourea (PubChem CID 19445585) has the molecular formula C17H13BrCl2N4OS and a molecular weight of 472.20 g/mol. Its IUPAC name is 1-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]-3-(3,4-dichlorophenyl)thiourea.

Molecular Properties

Compound Name1-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]-3-(3,4-dichlorophenyl)thiourea
PubChem CID19445585
Molecular FormulaC17H13BrCl2N4OS
Molecular Weight472.20 g/mol
Exact Mass469.94
IUPAC Name1-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]-3-(3,4-dichlorophenyl)thiourea
SMILESS=C(Nc1ccc(Cl)c(Cl)c1)Nc1cnn(COc2ccc(Br)cc2)c1
InChIInChI=1S/C17H13BrCl2N4OS/c18-11-1-4-14(5-2-11)25-10-24-9-13(8-21-24)23-17(26)22-12-3-6-15(19)16(20)7-12/h1-9H,10H2,(H2,22,23,26)
InChIKeyRSPLUZMZHSVFMZ-UHFFFAOYSA-N
XLogP5.80
TPSA51.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.20
LogP ≤ 55.80
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-chlorophenyl)thiourea
CID 19445555
1-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]-3-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea
CID 19445582
1-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]-3-(furan-2-ylmethyl)thiourea
CID 19445548
1-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]-3-[2-(3,4-diethoxyphenyl)ethyl]thiourea
CID 19445560
2-(4-bromophenoxy)-N-[(3,4-dichlorophenyl)carbamothioyl]acetamide
CID 3342562
N-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]-4-[(4-chloro-3-methylphenoxy)methyl]benzamide
CID 19408812
N-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]-1-[(4-chlorophenoxy)methyl]pyrazole-3-carboxamide
CID 19280381
1-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-3-[1-[(4-ethylphenoxy)methyl]pyrazol-4-yl]thiourea
CID 19344804
5-[(4-bromo-2-chlorophenoxy)methyl]-N-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]furan-2-carboxamide
CID 19408811
1-(3,4-dichlorophenyl)-3-[1-(naphthalen-1-ylmethyl)pyrazol-4-yl]thiourea
CID 19343204
N-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]-2-naphthalen-2-yloxyacetamide
CID 19408676
1,3-bis(3,4-dichlorophenyl)thiourea
CID 4763349

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]-3-(3,4-dichlorophenyl)thiourea?
The IUPAC name of 1-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]-3-(3,4-dichlorophenyl)thiourea (CID 19445585) is 1-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]-3-(3,4-dichlorophenyl)thiourea.
What is the SMILES notation for 1-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]-3-(3,4-dichlorophenyl)thiourea?
The canonical SMILES for 1-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]-3-(3,4-dichlorophenyl)thiourea is S=C(Nc1ccc(Cl)c(Cl)c1)Nc1cnn(COc2ccc(Br)cc2)c1.
What is the InChIKey of 1-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]-3-(3,4-dichlorophenyl)thiourea?
The InChIKey is RSPLUZMZHSVFMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrCl2N4OS/c18-11-1-4-14(5-2-11)25-10-24-9-13(8-21-24)23-17(26)22-12-3-6-15(19)16(20)7-12/h1-9H,10H2,(H2,22,23,26).
What are the key properties of 1-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]-3-(3,4-dichlorophenyl)thiourea?
1-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]-3-(3,4-dichlorophenyl)thiourea has a molecular weight of 472.20 g/mol, XLogP of 5.80, 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-(3,4-dichlorophenyl)thiourea is sourced from PubChem (CID 19445585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).