1-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-(8-tricyclo[5.2.1.02,6]dec-4-enyl)thiourea

C18H19Br2N3OS — CID 137240604

IUPAC1-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-(8-tricyclo[5.2.1.02,6]dec-4-enyl)thiourea
SMILESOc1c(Br)cc(Br)cc1/C=N/NC(=S)NC1CC2CC1C1C=CCC21
InChIInChI=1S/C18H19Br2N3OS/c19-11-4-10(17(24)15(20)7-11)8-21-23-18(25)22-16-6-9-5-14(16)13-3-1-2-12(9)13/h1,3-4,7-9,12-14,16,24H,2,5-6H2,(H2,22,23,25)/b21-8+
InChIKeyFRCWTVPUNNXLAC-ODCIPOBUSA-N
MW485.25 g/mol
LogP4.32
Rot. Bonds3

About 1-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-(8-tricyclo[5.2.1.02,6]dec-4-enyl)thiourea

1-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-(8-tricyclo[5.2.1.02,6]dec-4-enyl)thiourea (PubChem CID 137240604) has the molecular formula C18H19Br2N3OS and a molecular weight of 485.25 g/mol. Its IUPAC name is 1-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-(8-tricyclo[5.2.1.02,6]dec-4-enyl)thiourea.

Molecular Properties

Compound Name1-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-(8-tricyclo[5.2.1.02,6]dec-4-enyl)thiourea
PubChem CID137240604
Molecular FormulaC18H19Br2N3OS
Molecular Weight485.25 g/mol
Exact Mass482.96
IUPAC Name1-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-(8-tricyclo[5.2.1.02,6]dec-4-enyl)thiourea
SMILESOc1c(Br)cc(Br)cc1/C=N/NC(=S)NC1CC2CC1C1C=CCC21
InChIInChI=1S/C18H19Br2N3OS/c19-11-4-10(17(24)15(20)7-11)8-21-23-18(25)22-16-6-9-5-14(16)13-3-1-2-12(9)13/h1,3-4,7-9,12-14,16,24H,2,5-6H2,(H2,22,23,25)/b21-8+
InChIKeyFRCWTVPUNNXLAC-ODCIPOBUSA-N
XLogP4.32
TPSA56.65 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.25
LogP ≤ 54.32
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-[2-(3,5-dibromo-2-hydroxyphenyl)ethenyl]-3-(8-tricyclo[5.2.1.02,6]dec-4-enyl)thiourea
CID 3003888
1-[(Z)-(2-hydroxyphenyl)methylideneamino]-3-[(1S,2S,6R,7R,8R)-8-tricyclo[5.2.1.02,6]dec-4-enyl]thiourea
CID 136854289
1-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-3-[(1S,2R,6S,7R,8S)-8-tricyclo[5.2.1.02,6]dec-4-enyl]thiourea
CID 136766661
1-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-3-[(1S,2S,6R,7R,8S)-8-tricyclo[5.2.1.02,6]dec-4-enyl]thiourea
CID 136702249
1-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-3-[(1R,2R,6S,7R,8S)-8-tricyclo[5.2.1.02,6]dec-4-enyl]thiourea
CID 136897146
1-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-(8-tricyclo[5.2.1.02,6]dec-4-enyl)thiourea
CID 135520585
1-(4-propan-2-ylphenyl)-3-[(1S,2R,6S,7R,8S)-8-tricyclo[5.2.1.02,6]dec-4-enyl]thiourea
CID 98080246
1-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-(3-fluorophenyl)thiourea
CID 135550887
1-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-3-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]thiourea
CID 135733461
1-[(3-bromo-2-hydroxy-5-methylphenyl)methylideneamino]-3-tert-butylthiourea
CID 2798126
1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-3-[(Z)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]thiourea
CID 136766683
1-(2-bicyclo[2.2.1]heptanyl)-3-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]thiourea
CID 2803405

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-(8-tricyclo[5.2.1.02,6]dec-4-enyl)thiourea?
The IUPAC name of 1-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-(8-tricyclo[5.2.1.02,6]dec-4-enyl)thiourea (CID 137240604) is 1-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-(8-tricyclo[5.2.1.02,6]dec-4-enyl)thiourea.
What is the SMILES notation for 1-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-(8-tricyclo[5.2.1.02,6]dec-4-enyl)thiourea?
The canonical SMILES for 1-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-(8-tricyclo[5.2.1.02,6]dec-4-enyl)thiourea is Oc1c(Br)cc(Br)cc1/C=N/NC(=S)NC1CC2CC1C1C=CCC21.
What is the InChIKey of 1-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-(8-tricyclo[5.2.1.02,6]dec-4-enyl)thiourea?
The InChIKey is FRCWTVPUNNXLAC-ODCIPOBUSA-N. The full InChI is InChI=1S/C18H19Br2N3OS/c19-11-4-10(17(24)15(20)7-11)8-21-23-18(25)22-16-6-9-5-14(16)13-3-1-2-12(9)13/h1,3-4,7-9,12-14,16,24H,2,5-6H2,(H2,22,23,25)/b21-8+.
What are the key properties of 1-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-(8-tricyclo[5.2.1.02,6]dec-4-enyl)thiourea?
1-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-(8-tricyclo[5.2.1.02,6]dec-4-enyl)thiourea has a molecular weight of 485.25 g/mol, XLogP of 4.32, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-(8-tricyclo[5.2.1.02,6]dec-4-enyl)thiourea is sourced from PubChem (CID 137240604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).