1-(3-bromophenyl)-3-(4-phenoxyphenyl)thiourea

C19H15BrN2OS — CID 7342651

IUPAC1-(3-bromophenyl)-3-(4-phenoxyphenyl)thiourea
SMILESS=C(Nc1ccc(Oc2ccccc2)cc1)Nc1cccc(Br)c1
InChIInChI=1S/C19H15BrN2OS/c20-14-5-4-6-16(13-14)22-19(24)21-15-9-11-18(12-10-15)23-17-7-2-1-3-8-17/h1-13H,(H2,21,22,24)
InChIKeyXUSMNEZUOZRFRT-UHFFFAOYSA-N
MW399.31 g/mol
LogP6.05
Rot. Bonds4

About 1-(3-bromophenyl)-3-(4-phenoxyphenyl)thiourea

1-(3-bromophenyl)-3-(4-phenoxyphenyl)thiourea (PubChem CID 7342651) has the molecular formula C19H15BrN2OS and a molecular weight of 399.31 g/mol. Its IUPAC name is 1-(3-bromophenyl)-3-(4-phenoxyphenyl)thiourea.

Molecular Properties

Compound Name1-(3-bromophenyl)-3-(4-phenoxyphenyl)thiourea
PubChem CID7342651
Molecular FormulaC19H15BrN2OS
Molecular Weight399.31 g/mol
Exact Mass398.01
IUPAC Name1-(3-bromophenyl)-3-(4-phenoxyphenyl)thiourea
SMILESS=C(Nc1ccc(Oc2ccccc2)cc1)Nc1cccc(Br)c1
InChIInChI=1S/C19H15BrN2OS/c20-14-5-4-6-16(13-14)22-19(24)21-15-9-11-18(12-10-15)23-17-7-2-1-3-8-17/h1-13H,(H2,21,22,24)
InChIKeyXUSMNEZUOZRFRT-UHFFFAOYSA-N
XLogP6.05
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.31
LogP ≤ 56.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(3-methoxyphenyl)-3-(4-phenoxyphenyl)thiourea
CID 1288991
1-(2-bromophenyl)-3-(4-phenoxyphenyl)thiourea
CID 2621118
1-(3-bromophenyl)-3-(3-methylphenyl)thiourea
CID 9234111
1-amino-3-(4-phenoxyphenyl)thiourea
CID 2760348
1-(4-fluoro-3-methylphenyl)-3-(4-phenoxyphenyl)thiourea
CID 53488596
1-(3-chloro-4-methoxyphenyl)-3-(4-phenoxyphenyl)thiourea
CID 53489432
4-bromo-N-[(4-phenoxyphenyl)carbamothioyl]benzamide
CID 2385205
1-(3-methoxyphenyl)-3-(4-methoxyphenyl)thiourea
CID 976451
1-(3-bromophenyl)-3-(2,6-dimethylphenyl)thiourea
CID 9234877
N-(4-phenoxyphenyl)ethanethioamide
CID 59402779
N-[(3-bromophenyl)carbamothioyl]-4-phenoxybutanamide
CID 19188395
1-(3-bromophenyl)-3-(5-hydroxynaphthalen-1-yl)thiourea
CID 9234986

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)-3-(4-phenoxyphenyl)thiourea?
The IUPAC name of 1-(3-bromophenyl)-3-(4-phenoxyphenyl)thiourea (CID 7342651) is 1-(3-bromophenyl)-3-(4-phenoxyphenyl)thiourea.
What is the SMILES notation for 1-(3-bromophenyl)-3-(4-phenoxyphenyl)thiourea?
The canonical SMILES for 1-(3-bromophenyl)-3-(4-phenoxyphenyl)thiourea is S=C(Nc1ccc(Oc2ccccc2)cc1)Nc1cccc(Br)c1.
What is the InChIKey of 1-(3-bromophenyl)-3-(4-phenoxyphenyl)thiourea?
The InChIKey is XUSMNEZUOZRFRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15BrN2OS/c20-14-5-4-6-16(13-14)22-19(24)21-15-9-11-18(12-10-15)23-17-7-2-1-3-8-17/h1-13H,(H2,21,22,24).
What are the key properties of 1-(3-bromophenyl)-3-(4-phenoxyphenyl)thiourea?
1-(3-bromophenyl)-3-(4-phenoxyphenyl)thiourea has a molecular weight of 399.31 g/mol, XLogP of 6.05, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenyl)-3-(4-phenoxyphenyl)thiourea is sourced from PubChem (CID 7342651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).