1-[(5-bromo-2-hydroxyphenyl)methylideneamino]-3-(2-phenylethyl)thiourea

C16H16BrN3OS — CID 2357399

IUPAC1-[(5-bromo-2-hydroxyphenyl)methylideneamino]-3-(2-phenylethyl)thiourea
SMILESOc1ccc(Br)cc1C=NNC(=S)NCCc1ccccc1
InChIInChI=1S/C16H16BrN3OS/c17-14-6-7-15(21)13(10-14)11-19-20-16(22)18-9-8-12-4-2-1-3-5-12/h1-7,10-11,21H,8-9H2,(H2,18,20,22)
InChIKeyJYCYRYJMCPZDOO-UHFFFAOYSA-N
MW378.30 g/mol
LogP3.20
Rot. Bonds5

About 1-[(5-bromo-2-hydroxyphenyl)methylideneamino]-3-(2-phenylethyl)thiourea

1-[(5-bromo-2-hydroxyphenyl)methylideneamino]-3-(2-phenylethyl)thiourea (PubChem CID 2357399) has the molecular formula C16H16BrN3OS and a molecular weight of 378.30 g/mol. Its IUPAC name is 1-[(5-bromo-2-hydroxyphenyl)methylideneamino]-3-(2-phenylethyl)thiourea.

Molecular Properties

Compound Name1-[(5-bromo-2-hydroxyphenyl)methylideneamino]-3-(2-phenylethyl)thiourea
PubChem CID2357399
Molecular FormulaC16H16BrN3OS
Molecular Weight378.30 g/mol
Exact Mass377.02
IUPAC Name1-[(5-bromo-2-hydroxyphenyl)methylideneamino]-3-(2-phenylethyl)thiourea
SMILESOc1ccc(Br)cc1C=NNC(=S)NCCc1ccccc1
InChIInChI=1S/C16H16BrN3OS/c17-14-6-7-15(21)13(10-14)11-19-20-16(22)18-9-8-12-4-2-1-3-5-12/h1-7,10-11,21H,8-9H2,(H2,18,20,22)
InChIKeyJYCYRYJMCPZDOO-UHFFFAOYSA-N
XLogP3.20
TPSA56.65 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.30
LogP ≤ 53.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromo-2-hydroxyphenyl)methylideneamino]-3-(2-phenylethyl)thiourea?
The IUPAC name of 1-[(5-bromo-2-hydroxyphenyl)methylideneamino]-3-(2-phenylethyl)thiourea (CID 2357399) is 1-[(5-bromo-2-hydroxyphenyl)methylideneamino]-3-(2-phenylethyl)thiourea.
What is the SMILES notation for 1-[(5-bromo-2-hydroxyphenyl)methylideneamino]-3-(2-phenylethyl)thiourea?
The canonical SMILES for 1-[(5-bromo-2-hydroxyphenyl)methylideneamino]-3-(2-phenylethyl)thiourea is Oc1ccc(Br)cc1C=NNC(=S)NCCc1ccccc1.
What is the InChIKey of 1-[(5-bromo-2-hydroxyphenyl)methylideneamino]-3-(2-phenylethyl)thiourea?
The InChIKey is JYCYRYJMCPZDOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrN3OS/c17-14-6-7-15(21)13(10-14)11-19-20-16(22)18-9-8-12-4-2-1-3-5-12/h1-7,10-11,21H,8-9H2,(H2,18,20,22).
What are the key properties of 1-[(5-bromo-2-hydroxyphenyl)methylideneamino]-3-(2-phenylethyl)thiourea?
1-[(5-bromo-2-hydroxyphenyl)methylideneamino]-3-(2-phenylethyl)thiourea has a molecular weight of 378.30 g/mol, XLogP of 3.20, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-bromo-2-hydroxyphenyl)methylideneamino]-3-(2-phenylethyl)thiourea is sourced from PubChem (CID 2357399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).