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

C19H20Br2N2OS — CID 3003888

IUPAC1-[2-(3,5-dibromo-2-hydroxyphenyl)ethenyl]-3-(8-tricyclo[5.2.1.02,6]dec-4-enyl)thiourea
SMILESOc1c(Br)cc(Br)cc1C=CNC(=S)NC1CC2CC1C1C=CCC21
InChIInChI=1S/C19H20Br2N2OS/c20-12-6-10(18(24)16(21)9-12)4-5-22-19(25)23-17-8-11-7-15(17)14-3-1-2-13(11)14/h1,3-6,9,11,13-15,17,24H,2,7-8H2,(H2,22,23,25)
InChIKeyVPOJWIBWEJWBKC-UHFFFAOYSA-N
MW484.26 g/mol
LogP4.95
Rot. Bonds3

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

1-[2-(3,5-dibromo-2-hydroxyphenyl)ethenyl]-3-(8-tricyclo[5.2.1.02,6]dec-4-enyl)thiourea (PubChem CID 3003888) has the molecular formula C19H20Br2N2OS and a molecular weight of 484.26 g/mol. Its IUPAC name is 1-[2-(3,5-dibromo-2-hydroxyphenyl)ethenyl]-3-(8-tricyclo[5.2.1.02,6]dec-4-enyl)thiourea.

Molecular Properties

Compound Name1-[2-(3,5-dibromo-2-hydroxyphenyl)ethenyl]-3-(8-tricyclo[5.2.1.02,6]dec-4-enyl)thiourea
PubChem CID3003888
Molecular FormulaC19H20Br2N2OS
Molecular Weight484.26 g/mol
Exact Mass481.97
IUPAC Name1-[2-(3,5-dibromo-2-hydroxyphenyl)ethenyl]-3-(8-tricyclo[5.2.1.02,6]dec-4-enyl)thiourea
SMILESOc1c(Br)cc(Br)cc1C=CNC(=S)NC1CC2CC1C1C=CCC21
InChIInChI=1S/C19H20Br2N2OS/c20-12-6-10(18(24)16(21)9-12)4-5-22-19(25)23-17-8-11-7-15(17)14-3-1-2-13(11)14/h1,3-6,9,11,13-15,17,24H,2,7-8H2,(H2,22,23,25)
InChIKeyVPOJWIBWEJWBKC-UHFFFAOYSA-N
XLogP4.95
TPSA44.29 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.26
LogP ≤ 54.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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-(3,5-dibromo-2-hydroxyphenyl)ethenyl]-3-(8-tricyclo[5.2.1.02,6]dec-4-enyl)thiourea?
The IUPAC name of 1-[2-(3,5-dibromo-2-hydroxyphenyl)ethenyl]-3-(8-tricyclo[5.2.1.02,6]dec-4-enyl)thiourea (CID 3003888) is 1-[2-(3,5-dibromo-2-hydroxyphenyl)ethenyl]-3-(8-tricyclo[5.2.1.02,6]dec-4-enyl)thiourea.
What is the SMILES notation for 1-[2-(3,5-dibromo-2-hydroxyphenyl)ethenyl]-3-(8-tricyclo[5.2.1.02,6]dec-4-enyl)thiourea?
The canonical SMILES for 1-[2-(3,5-dibromo-2-hydroxyphenyl)ethenyl]-3-(8-tricyclo[5.2.1.02,6]dec-4-enyl)thiourea is Oc1c(Br)cc(Br)cc1C=CNC(=S)NC1CC2CC1C1C=CCC21.
What is the InChIKey of 1-[2-(3,5-dibromo-2-hydroxyphenyl)ethenyl]-3-(8-tricyclo[5.2.1.02,6]dec-4-enyl)thiourea?
The InChIKey is VPOJWIBWEJWBKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20Br2N2OS/c20-12-6-10(18(24)16(21)9-12)4-5-22-19(25)23-17-8-11-7-15(17)14-3-1-2-13(11)14/h1,3-6,9,11,13-15,17,24H,2,7-8H2,(H2,22,23,25).
What are the key properties of 1-[2-(3,5-dibromo-2-hydroxyphenyl)ethenyl]-3-(8-tricyclo[5.2.1.02,6]dec-4-enyl)thiourea?
1-[2-(3,5-dibromo-2-hydroxyphenyl)ethenyl]-3-(8-tricyclo[5.2.1.02,6]dec-4-enyl)thiourea has a molecular weight of 484.26 g/mol, XLogP of 4.95, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,5-dibromo-2-hydroxyphenyl)ethenyl]-3-(8-tricyclo[5.2.1.02,6]dec-4-enyl)thiourea is sourced from PubChem (CID 3003888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).