1-[(5-bromo-2-hydroxybenzoyl)amino]-3-[(4-fluorophenyl)methyl]thiourea

C15H13BrFN3O2S — CID 1295683

IUPAC1-[(5-bromo-2-hydroxybenzoyl)amino]-3-[(4-fluorophenyl)methyl]thiourea
SMILESO=C(NNC(=S)NCc1ccc(F)cc1)c1cc(Br)ccc1O
InChIInChI=1S/C15H13BrFN3O2S/c16-10-3-6-13(21)12(7-10)14(22)19-20-15(23)18-8-9-1-4-11(17)5-2-9/h1-7,21H,8H2,(H,19,22)(H2,18,20,23)
InChIKeyPFGXZMYMQGYMDL-UHFFFAOYSA-N
MW398.26 g/mol
LogP2.60
Rot. Bonds3

About 1-[(5-bromo-2-hydroxybenzoyl)amino]-3-[(4-fluorophenyl)methyl]thiourea

1-[(5-bromo-2-hydroxybenzoyl)amino]-3-[(4-fluorophenyl)methyl]thiourea (PubChem CID 1295683) has the molecular formula C15H13BrFN3O2S and a molecular weight of 398.26 g/mol. Its IUPAC name is 1-[(5-bromo-2-hydroxybenzoyl)amino]-3-[(4-fluorophenyl)methyl]thiourea.

Molecular Properties

Compound Name1-[(5-bromo-2-hydroxybenzoyl)amino]-3-[(4-fluorophenyl)methyl]thiourea
PubChem CID1295683
Molecular FormulaC15H13BrFN3O2S
Molecular Weight398.26 g/mol
Exact Mass396.99
IUPAC Name1-[(5-bromo-2-hydroxybenzoyl)amino]-3-[(4-fluorophenyl)methyl]thiourea
SMILESO=C(NNC(=S)NCc1ccc(F)cc1)c1cc(Br)ccc1O
InChIInChI=1S/C15H13BrFN3O2S/c16-10-3-6-13(21)12(7-10)14(22)19-20-15(23)18-8-9-1-4-11(17)5-2-9/h1-7,21H,8H2,(H,19,22)(H2,18,20,23)
InChIKeyPFGXZMYMQGYMDL-UHFFFAOYSA-N
XLogP2.60
TPSA73.39 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.26
LogP ≤ 52.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-aminophenyl)methyl]-5-bromo-2-hydroxybenzamide
CID 107729215
5-bromo-2-hydroxy-N-[(4-methylphenyl)methyl]benzamide
CID 27163181
1-[(5-bromo-2-hydroxybenzoyl)amino]-3-(4-bromophenyl)thiourea
CID 143729295
5-bromo-2-hydroxy-N-[[4-(propan-2-yloxymethyl)phenyl]methyl]benzamide
CID 55798078
N-[(4-fluorophenyl)methyl]-2-hydroxy-5-iodobenzamide
CID 27256756
4-bromo-2-fluoro-N-[(4-hydroxyphenyl)methyl]benzamide
CID 115577900
N-[(4-bromophenyl)methyl]-4-fluoro-2-hydroxybenzamide
CID 107015007
1-[(4-chloro-2-nitrobenzoyl)amino]-3-[(4-fluorophenyl)methyl]thiourea
CID 8941766
1-[(5-chloro-2-nitrobenzoyl)amino]-3-[(4-fluorophenyl)methyl]thiourea
CID 8941907
N-[[4-[(2-amino-2-oxoethyl)carbamoyl]phenyl]methyl]-5-bromo-2-hydroxybenzamide
CID 55816021
1-[(4-fluorophenyl)methyl]-3-[[3-(methoxymethyl)benzoyl]amino]thiourea
CID 8942802
1-[(5-chloro-2-hydroxybenzoyl)amino]-3-(4-fluorophenyl)thiourea
CID 9096936

Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromo-2-hydroxybenzoyl)amino]-3-[(4-fluorophenyl)methyl]thiourea?
The IUPAC name of 1-[(5-bromo-2-hydroxybenzoyl)amino]-3-[(4-fluorophenyl)methyl]thiourea (CID 1295683) is 1-[(5-bromo-2-hydroxybenzoyl)amino]-3-[(4-fluorophenyl)methyl]thiourea.
What is the SMILES notation for 1-[(5-bromo-2-hydroxybenzoyl)amino]-3-[(4-fluorophenyl)methyl]thiourea?
The canonical SMILES for 1-[(5-bromo-2-hydroxybenzoyl)amino]-3-[(4-fluorophenyl)methyl]thiourea is O=C(NNC(=S)NCc1ccc(F)cc1)c1cc(Br)ccc1O.
What is the InChIKey of 1-[(5-bromo-2-hydroxybenzoyl)amino]-3-[(4-fluorophenyl)methyl]thiourea?
The InChIKey is PFGXZMYMQGYMDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrFN3O2S/c16-10-3-6-13(21)12(7-10)14(22)19-20-15(23)18-8-9-1-4-11(17)5-2-9/h1-7,21H,8H2,(H,19,22)(H2,18,20,23).
What are the key properties of 1-[(5-bromo-2-hydroxybenzoyl)amino]-3-[(4-fluorophenyl)methyl]thiourea?
1-[(5-bromo-2-hydroxybenzoyl)amino]-3-[(4-fluorophenyl)methyl]thiourea has a molecular weight of 398.26 g/mol, XLogP of 2.60, 3 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-bromo-2-hydroxybenzoyl)amino]-3-[(4-fluorophenyl)methyl]thiourea is sourced from PubChem (CID 1295683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).