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

C19H23N3O2S — CID 135520585

IUPAC1-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-(8-tricyclo[5.2.1.02,6]dec-4-enyl)thiourea
SMILESCOc1cc(/C=N/NC(=S)NC2CC3CC2C2C=CCC32)ccc1O
InChIInChI=1S/C19H23N3O2S/c1-24-18-7-11(5-6-17(18)23)10-20-22-19(25)21-16-9-12-8-15(16)14-4-2-3-13(12)14/h2,4-7,10,12-16,23H,3,8-9H2,1H3,(H2,21,22,25)/b20-10+
InChIKeyNTMXTSMAUQTNMD-KEBDBYFISA-N
MW357.48 g/mol
LogP2.80
Rot. Bonds4

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

1-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-(8-tricyclo[5.2.1.02,6]dec-4-enyl)thiourea (PubChem CID 135520585) has the molecular formula C19H23N3O2S and a molecular weight of 357.48 g/mol. Its IUPAC name is 1-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-(8-tricyclo[5.2.1.02,6]dec-4-enyl)thiourea.

Molecular Properties

Compound Name1-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-(8-tricyclo[5.2.1.02,6]dec-4-enyl)thiourea
PubChem CID135520585
Molecular FormulaC19H23N3O2S
Molecular Weight357.48 g/mol
Exact Mass357.15
IUPAC Name1-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-(8-tricyclo[5.2.1.02,6]dec-4-enyl)thiourea
SMILESCOc1cc(/C=N/NC(=S)NC2CC3CC2C2C=CCC32)ccc1O
InChIInChI=1S/C19H23N3O2S/c1-24-18-7-11(5-6-17(18)23)10-20-22-19(25)21-16-9-12-8-15(16)14-4-2-3-13(12)14/h2,4-7,10,12-16,23H,3,8-9H2,1H3,(H2,21,22,25)/b20-10+
InChIKeyNTMXTSMAUQTNMD-KEBDBYFISA-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_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'}, {'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-[(Z)-(2-hydroxyphenyl)methylideneamino]-3-[(1S,2S,6R,7R,8R)-8-tricyclo[5.2.1.02,6]dec-4-enyl]thiourea
CID 136854289
1-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]thiourea
CID 135936341
1-[(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-(4-methylphenyl)thiourea
CID 832833
1-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-phenylthiourea
CID 135441799
methyl N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]carbamodithioate
CID 163408586
1,3-bis[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]urea
CID 135458974
1-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-[2-[(1R)-4-methylcyclohex-3-en-1-yl]propan-2-yl]thiourea
CID 136502286
N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
CID 135491260
1-cyclohexyl-3-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]thiourea
CID 5397037

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-(8-tricyclo[5.2.1.02,6]dec-4-enyl)thiourea?
The IUPAC name of 1-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-(8-tricyclo[5.2.1.02,6]dec-4-enyl)thiourea (CID 135520585) is 1-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-(8-tricyclo[5.2.1.02,6]dec-4-enyl)thiourea.
What is the SMILES notation for 1-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-(8-tricyclo[5.2.1.02,6]dec-4-enyl)thiourea?
The canonical SMILES for 1-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-(8-tricyclo[5.2.1.02,6]dec-4-enyl)thiourea is COc1cc(/C=N/NC(=S)NC2CC3CC2C2C=CCC32)ccc1O.
What is the InChIKey of 1-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-(8-tricyclo[5.2.1.02,6]dec-4-enyl)thiourea?
The InChIKey is NTMXTSMAUQTNMD-KEBDBYFISA-N. The full InChI is InChI=1S/C19H23N3O2S/c1-24-18-7-11(5-6-17(18)23)10-20-22-19(25)21-16-9-12-8-15(16)14-4-2-3-13(12)14/h2,4-7,10,12-16,23H,3,8-9H2,1H3,(H2,21,22,25)/b20-10+.
What are the key properties of 1-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-(8-tricyclo[5.2.1.02,6]dec-4-enyl)thiourea?
1-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-(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-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-(8-tricyclo[5.2.1.02,6]dec-4-enyl)thiourea is sourced from PubChem (CID 135520585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).