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

C19H23N3O2S — CID 136702249

IUPAC1-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-3-[(1S,2S,6R,7R,8S)-8-tricyclo[5.2.1.02,6]dec-4-enyl]thiourea
SMILESCOc1cccc(/C=N\NC(=S)N[C@H]2C[C@@H]3C[C@@H]2[C@@H]2C=CC[C@@H]32)c1O
InChIInChI=1S/C19H23N3O2S/c1-24-17-7-2-4-11(18(17)23)10-20-22-19(25)21-16-9-12-8-15(16)14-6-3-5-13(12)14/h2-4,6-7,10,12-16,23H,5,8-9H2,1H3,(H2,21,22,25)/b20-10-/t12-,13-,14+,15+,16-/m0/s1
InChIKeyQYKCAWDUGQXKDS-CKVZWUKYSA-N
MW357.48 g/mol
LogP2.80
Rot. Bonds4

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

1-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-3-[(1S,2S,6R,7R,8S)-8-tricyclo[5.2.1.02,6]dec-4-enyl]thiourea (PubChem CID 136702249) has the molecular formula C19H23N3O2S and a molecular weight of 357.48 g/mol. Its IUPAC name is 1-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-3-[(1S,2S,6R,7R,8S)-8-tricyclo[5.2.1.02,6]dec-4-enyl]thiourea.

Molecular Properties

Compound Name1-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-3-[(1S,2S,6R,7R,8S)-8-tricyclo[5.2.1.02,6]dec-4-enyl]thiourea
PubChem CID136702249
Molecular FormulaC19H23N3O2S
Molecular Weight357.48 g/mol
Exact Mass357.15
IUPAC Name1-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-3-[(1S,2S,6R,7R,8S)-8-tricyclo[5.2.1.02,6]dec-4-enyl]thiourea
SMILESCOc1cccc(/C=N\NC(=S)N[C@H]2C[C@@H]3C[C@@H]2[C@@H]2C=CC[C@@H]32)c1O
InChIInChI=1S/C19H23N3O2S/c1-24-17-7-2-4-11(18(17)23)10-20-22-19(25)21-16-9-12-8-15(16)14-6-3-5-13(12)14/h2-4,6-7,10,12-16,23H,5,8-9H2,1H3,(H2,21,22,25)/b20-10-/t12-,13-,14+,15+,16-/m0/s1
InChIKeyQYKCAWDUGQXKDS-CKVZWUKYSA-N
XLogP2.80
TPSA65.88 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.48
LogP ≤ 52.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-[(1R,2R,6S,7R,8S)-8-tricyclo[5.2.1.02,6]dec-4-enyl]thiourea
CID 136897146
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-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-(8-tricyclo[5.2.1.02,6]dec-4-enyl)thiourea
CID 135520585
1-(2-bicyclo[2.2.1]heptanyl)-3-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]thiourea
CID 135781374
1-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-3-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]thiourea
CID 135748795
1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-3-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]thiourea
CID 136766667
1-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-3-propan-2-ylthiourea
CID 135676076
1-(2,6-dimethylphenyl)-3-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]thiourea
CID 135745561
1-(4-fluorophenyl)-3-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]thiourea
CID 135842072
1-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-3-(3-methylphenyl)thiourea
CID 136816674
N-[(2-hydroxy-3-methoxyphenyl)methylideneamino]cyclobutanecarboxamide
CID 923591

Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-3-[(1S,2S,6R,7R,8S)-8-tricyclo[5.2.1.02,6]dec-4-enyl]thiourea?
The IUPAC name of 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) is 1-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-3-[(1S,2S,6R,7R,8S)-8-tricyclo[5.2.1.02,6]dec-4-enyl]thiourea.
What is the SMILES notation for 1-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-3-[(1S,2S,6R,7R,8S)-8-tricyclo[5.2.1.02,6]dec-4-enyl]thiourea?
The canonical SMILES for 1-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-3-[(1S,2S,6R,7R,8S)-8-tricyclo[5.2.1.02,6]dec-4-enyl]thiourea is COc1cccc(/C=N\NC(=S)N[C@H]2C[C@@H]3C[C@@H]2[C@@H]2C=CC[C@@H]32)c1O.
What is the InChIKey of 1-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-3-[(1S,2S,6R,7R,8S)-8-tricyclo[5.2.1.02,6]dec-4-enyl]thiourea?
The InChIKey is QYKCAWDUGQXKDS-CKVZWUKYSA-N. The full InChI is InChI=1S/C19H23N3O2S/c1-24-17-7-2-4-11(18(17)23)10-20-22-19(25)21-16-9-12-8-15(16)14-6-3-5-13(12)14/h2-4,6-7,10,12-16,23H,5,8-9H2,1H3,(H2,21,22,25)/b20-10-/t12-,13-,14+,15+,16-/m0/s1.
What are the key properties of 1-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-3-[(1S,2S,6R,7R,8S)-8-tricyclo[5.2.1.02,6]dec-4-enyl]thiourea?
1-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-3-[(1S,2S,6R,7R,8S)-8-tricyclo[5.2.1.02,6]dec-4-enyl]thiourea has a molecular weight of 357.48 g/mol, XLogP of 2.80, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-3-[(1S,2S,6R,7R,8S)-8-tricyclo[5.2.1.02,6]dec-4-enyl]thiourea is sourced from PubChem (CID 136702249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).