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

C18H21N3O2S — CID 135502272

IUPAC1-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-3-(8-tricyclo[5.2.1.02,6]dec-4-enyl)thiourea
SMILESOc1ccc(/C=N/NC(=S)NC2CC3CC2C2C=CCC32)c(O)c1
InChIInChI=1S/C18H21N3O2S/c22-12-5-4-10(17(23)8-12)9-19-21-18(24)20-16-7-11-6-15(16)14-3-1-2-13(11)14/h1,3-5,8-9,11,13-16,22-23H,2,6-7H2,(H2,20,21,24)/b19-9+
InChIKeyWBQNOLKWDAGQAC-DJKKODMXSA-N
MW343.45 g/mol
LogP2.50
Rot. Bonds3

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

1-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-3-(8-tricyclo[5.2.1.02,6]dec-4-enyl)thiourea (PubChem CID 135502272) has the molecular formula C18H21N3O2S and a molecular weight of 343.45 g/mol. Its IUPAC name is 1-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-3-(8-tricyclo[5.2.1.02,6]dec-4-enyl)thiourea.

Molecular Properties

Compound Name1-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-3-(8-tricyclo[5.2.1.02,6]dec-4-enyl)thiourea
PubChem CID135502272
Molecular FormulaC18H21N3O2S
Molecular Weight343.45 g/mol
Exact Mass343.14
IUPAC Name1-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-3-(8-tricyclo[5.2.1.02,6]dec-4-enyl)thiourea
SMILESOc1ccc(/C=N/NC(=S)NC2CC3CC2C2C=CCC32)c(O)c1
InChIInChI=1S/C18H21N3O2S/c22-12-5-4-10(17(23)8-12)9-19-21-18(24)20-16-7-11-6-15(16)14-3-1-2-13(11)14/h1,3-5,8-9,11,13-16,22-23H,2,6-7H2,(H2,20,21,24)/b19-9+
InChIKeyWBQNOLKWDAGQAC-DJKKODMXSA-N
XLogP2.50
TPSA76.88 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 52.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'hzone_phenol_B(215)', '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'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-3-(8-tricyclo[5.2.1.02,6]dec-4-enyl)thiourea?
The IUPAC name of 1-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-3-(8-tricyclo[5.2.1.02,6]dec-4-enyl)thiourea (CID 135502272) is 1-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-3-(8-tricyclo[5.2.1.02,6]dec-4-enyl)thiourea.
What is the SMILES notation for 1-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-3-(8-tricyclo[5.2.1.02,6]dec-4-enyl)thiourea?
The canonical SMILES for 1-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-3-(8-tricyclo[5.2.1.02,6]dec-4-enyl)thiourea is Oc1ccc(/C=N/NC(=S)NC2CC3CC2C2C=CCC32)c(O)c1.
What is the InChIKey of 1-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-3-(8-tricyclo[5.2.1.02,6]dec-4-enyl)thiourea?
The InChIKey is WBQNOLKWDAGQAC-DJKKODMXSA-N. The full InChI is InChI=1S/C18H21N3O2S/c22-12-5-4-10(17(23)8-12)9-19-21-18(24)20-16-7-11-6-15(16)14-3-1-2-13(11)14/h1,3-5,8-9,11,13-16,22-23H,2,6-7H2,(H2,20,21,24)/b19-9+.
What are the key properties of 1-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-3-(8-tricyclo[5.2.1.02,6]dec-4-enyl)thiourea?
1-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-3-(8-tricyclo[5.2.1.02,6]dec-4-enyl)thiourea has a molecular weight of 343.45 g/mol, XLogP of 2.50, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-3-(8-tricyclo[5.2.1.02,6]dec-4-enyl)thiourea is sourced from PubChem (CID 135502272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).