1-[(Z)-(2-hydroxyphenyl)methylideneamino]-3-[(1S,2S,6R,7R,8R)-8-tricyclo[5.2.1.02,6]dec-4-enyl]thiourea

C18H21N3OS — CID 136854289

IUPAC1-[(Z)-(2-hydroxyphenyl)methylideneamino]-3-[(1S,2S,6R,7R,8R)-8-tricyclo[5.2.1.02,6]dec-4-enyl]thiourea
SMILESOc1ccccc1/C=N\NC(=S)N[C@@H]1C[C@@H]2C[C@@H]1[C@@H]1C=CC[C@@H]21
InChIInChI=1S/C18H21N3OS/c22-17-7-2-1-4-11(17)10-19-21-18(23)20-16-9-12-8-15(16)14-6-3-5-13(12)14/h1-4,6-7,10,12-16,22H,5,8-9H2,(H2,20,21,23)/b19-10-/t12-,13-,14+,15+,16+/m0/s1
InChIKeyBBLRKWHKAFHADR-XTHDCPAYSA-N
MW327.45 g/mol
LogP2.79
Rot. Bonds3

About 1-[(Z)-(2-hydroxyphenyl)methylideneamino]-3-[(1S,2S,6R,7R,8R)-8-tricyclo[5.2.1.02,6]dec-4-enyl]thiourea

1-[(Z)-(2-hydroxyphenyl)methylideneamino]-3-[(1S,2S,6R,7R,8R)-8-tricyclo[5.2.1.02,6]dec-4-enyl]thiourea (PubChem CID 136854289) has the molecular formula C18H21N3OS and a molecular weight of 327.45 g/mol. Its IUPAC name is 1-[(Z)-(2-hydroxyphenyl)methylideneamino]-3-[(1S,2S,6R,7R,8R)-8-tricyclo[5.2.1.02,6]dec-4-enyl]thiourea.

Molecular Properties

Compound Name1-[(Z)-(2-hydroxyphenyl)methylideneamino]-3-[(1S,2S,6R,7R,8R)-8-tricyclo[5.2.1.02,6]dec-4-enyl]thiourea
PubChem CID136854289
Molecular FormulaC18H21N3OS
Molecular Weight327.45 g/mol
Exact Mass327.14
IUPAC Name1-[(Z)-(2-hydroxyphenyl)methylideneamino]-3-[(1S,2S,6R,7R,8R)-8-tricyclo[5.2.1.02,6]dec-4-enyl]thiourea
SMILESOc1ccccc1/C=N\NC(=S)N[C@@H]1C[C@@H]2C[C@@H]1[C@@H]1C=CC[C@@H]21
InChIInChI=1S/C18H21N3OS/c22-17-7-2-1-4-11(17)10-19-21-18(23)20-16-9-12-8-15(16)14-6-3-5-13(12)14/h1-4,6-7,10,12-16,22H,5,8-9H2,(H2,20,21,23)/b19-10-/t12-,13-,14+,15+,16+/m0/s1
InChIKeyBBLRKWHKAFHADR-XTHDCPAYSA-N
XLogP2.79
TPSA56.65 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.45
LogP ≤ 52.79
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-[(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)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-(8-tricyclo[5.2.1.02,6]dec-4-enyl)thiourea
CID 137240604
1-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-(8-tricyclo[5.2.1.02,6]dec-4-enyl)thiourea
CID 135520585
1-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-[(E)-(2-hydroxyphenyl)methylideneamino]thiourea
CID 135908372
1,3-bis[(2-hydroxyphenyl)methylideneamino]thiourea
CID 3446799
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-[2-(3,5-dibromo-2-hydroxyphenyl)ethenyl]-3-(8-tricyclo[5.2.1.02,6]dec-4-enyl)thiourea
CID 3003888
1-(1-adamantyl)-3-[(Z)-(2-hydroxyphenyl)methylideneamino]thiourea
CID 136716051
1-[(Z)-(2-hydroxyphenyl)methylideneamino]-3-[4-[[(Z)-(2-hydroxyphenyl)methylideneamino]carbamothioylamino]piperazin-1-yl]thiourea
CID 135527146
1-(4-bromophenyl)-3-[(2-hydroxyphenyl)methylideneamino]thiourea
CID 137250213

Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-(2-hydroxyphenyl)methylideneamino]-3-[(1S,2S,6R,7R,8R)-8-tricyclo[5.2.1.02,6]dec-4-enyl]thiourea?
The IUPAC name of 1-[(Z)-(2-hydroxyphenyl)methylideneamino]-3-[(1S,2S,6R,7R,8R)-8-tricyclo[5.2.1.02,6]dec-4-enyl]thiourea (CID 136854289) is 1-[(Z)-(2-hydroxyphenyl)methylideneamino]-3-[(1S,2S,6R,7R,8R)-8-tricyclo[5.2.1.02,6]dec-4-enyl]thiourea.
What is the SMILES notation for 1-[(Z)-(2-hydroxyphenyl)methylideneamino]-3-[(1S,2S,6R,7R,8R)-8-tricyclo[5.2.1.02,6]dec-4-enyl]thiourea?
The canonical SMILES for 1-[(Z)-(2-hydroxyphenyl)methylideneamino]-3-[(1S,2S,6R,7R,8R)-8-tricyclo[5.2.1.02,6]dec-4-enyl]thiourea is Oc1ccccc1/C=N\NC(=S)N[C@@H]1C[C@@H]2C[C@@H]1[C@@H]1C=CC[C@@H]21.
What is the InChIKey of 1-[(Z)-(2-hydroxyphenyl)methylideneamino]-3-[(1S,2S,6R,7R,8R)-8-tricyclo[5.2.1.02,6]dec-4-enyl]thiourea?
The InChIKey is BBLRKWHKAFHADR-XTHDCPAYSA-N. The full InChI is InChI=1S/C18H21N3OS/c22-17-7-2-1-4-11(17)10-19-21-18(23)20-16-9-12-8-15(16)14-6-3-5-13(12)14/h1-4,6-7,10,12-16,22H,5,8-9H2,(H2,20,21,23)/b19-10-/t12-,13-,14+,15+,16+/m0/s1.
What are the key properties of 1-[(Z)-(2-hydroxyphenyl)methylideneamino]-3-[(1S,2S,6R,7R,8R)-8-tricyclo[5.2.1.02,6]dec-4-enyl]thiourea?
1-[(Z)-(2-hydroxyphenyl)methylideneamino]-3-[(1S,2S,6R,7R,8R)-8-tricyclo[5.2.1.02,6]dec-4-enyl]thiourea has a molecular weight of 327.45 g/mol, XLogP of 2.79, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-(2-hydroxyphenyl)methylideneamino]-3-[(1S,2S,6R,7R,8R)-8-tricyclo[5.2.1.02,6]dec-4-enyl]thiourea is sourced from PubChem (CID 136854289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).