1-(2-bicyclo[2.2.1]heptanyl)-3-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]thiourea

C15H18BrN3OS — CID 135533444

IUPAC1-(2-bicyclo[2.2.1]heptanyl)-3-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]thiourea
SMILESOc1ccc(Br)cc1/C=N/NC(=S)NC1CC2CCC1C2
InChIInChI=1S/C15H18BrN3OS/c16-12-3-4-14(20)11(7-12)8-17-19-15(21)18-13-6-9-1-2-10(13)5-9/h3-4,7-10,13,20H,1-2,5-6H2,(H2,18,19,21)/b17-8+
InChIKeyFJOVOJOMPBZIEX-CAOOACKPSA-N
MW368.30 g/mol
LogP3.14
Rot. Bonds3

About 1-(2-bicyclo[2.2.1]heptanyl)-3-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]thiourea

1-(2-bicyclo[2.2.1]heptanyl)-3-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]thiourea (PubChem CID 135533444) has the molecular formula C15H18BrN3OS and a molecular weight of 368.30 g/mol. Its IUPAC name is 1-(2-bicyclo[2.2.1]heptanyl)-3-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]thiourea.

Molecular Properties

Compound Name1-(2-bicyclo[2.2.1]heptanyl)-3-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]thiourea
PubChem CID135533444
Molecular FormulaC15H18BrN3OS
Molecular Weight368.30 g/mol
Exact Mass367.04
IUPAC Name1-(2-bicyclo[2.2.1]heptanyl)-3-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]thiourea
SMILESOc1ccc(Br)cc1/C=N/NC(=S)NC1CC2CCC1C2
InChIInChI=1S/C15H18BrN3OS/c16-12-3-4-14(20)11(7-12)8-17-19-15(21)18-13-6-9-1-2-10(13)5-9/h3-4,7-10,13,20H,1-2,5-6H2,(H2,18,19,21)/b17-8+
InChIKeyFJOVOJOMPBZIEX-CAOOACKPSA-N
XLogP3.14
TPSA56.65 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.30
LogP ≤ 53.14
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-(2-bicyclo[2.2.1]heptanyl)-3-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]thiourea?
The IUPAC name of 1-(2-bicyclo[2.2.1]heptanyl)-3-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]thiourea (CID 135533444) is 1-(2-bicyclo[2.2.1]heptanyl)-3-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]thiourea.
What is the SMILES notation for 1-(2-bicyclo[2.2.1]heptanyl)-3-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]thiourea?
The canonical SMILES for 1-(2-bicyclo[2.2.1]heptanyl)-3-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]thiourea is Oc1ccc(Br)cc1/C=N/NC(=S)NC1CC2CCC1C2.
What is the InChIKey of 1-(2-bicyclo[2.2.1]heptanyl)-3-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]thiourea?
The InChIKey is FJOVOJOMPBZIEX-CAOOACKPSA-N. The full InChI is InChI=1S/C15H18BrN3OS/c16-12-3-4-14(20)11(7-12)8-17-19-15(21)18-13-6-9-1-2-10(13)5-9/h3-4,7-10,13,20H,1-2,5-6H2,(H2,18,19,21)/b17-8+.
What are the key properties of 1-(2-bicyclo[2.2.1]heptanyl)-3-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]thiourea?
1-(2-bicyclo[2.2.1]heptanyl)-3-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]thiourea has a molecular weight of 368.30 g/mol, XLogP of 3.14, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bicyclo[2.2.1]heptanyl)-3-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]thiourea is sourced from PubChem (CID 135533444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).