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

C19H23N3O2S — CID 2803575

IUPAC1-[(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-(8-tricyclo[5.2.1.02,6]dec-4-enyl)thiourea
SMILESCOc1cc(C=NNC(=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)
InChIKeyNTMXTSMAUQTNMD-UHFFFAOYSA-N
MW357.48 g/mol
LogP2.80
Rot. Bonds4

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

1-[(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-(8-tricyclo[5.2.1.02,6]dec-4-enyl)thiourea (PubChem CID 2803575) has the molecular formula C19H23N3O2S and a molecular weight of 357.48 g/mol. Its IUPAC name is 1-[(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-(8-tricyclo[5.2.1.02,6]dec-4-enyl)thiourea.

Molecular Properties

Compound Name1-[(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-(8-tricyclo[5.2.1.02,6]dec-4-enyl)thiourea
PubChem CID2803575
Molecular FormulaC19H23N3O2S
Molecular Weight357.48 g/mol
Exact Mass357.15
IUPAC Name1-[(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-(8-tricyclo[5.2.1.02,6]dec-4-enyl)thiourea
SMILESCOc1cc(C=NNC(=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)
InChIKeyNTMXTSMAUQTNMD-UHFFFAOYSA-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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Frequently Asked Questions

What is the IUPAC name of 1-[(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-(8-tricyclo[5.2.1.02,6]dec-4-enyl)thiourea?
The IUPAC name of 1-[(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-(8-tricyclo[5.2.1.02,6]dec-4-enyl)thiourea (CID 2803575) is 1-[(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-(8-tricyclo[5.2.1.02,6]dec-4-enyl)thiourea.
What is the SMILES notation for 1-[(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-(8-tricyclo[5.2.1.02,6]dec-4-enyl)thiourea?
The canonical SMILES for 1-[(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-(8-tricyclo[5.2.1.02,6]dec-4-enyl)thiourea is COc1cc(C=NNC(=S)NC2CC3CC2C2C=CCC32)ccc1O.
What is the InChIKey of 1-[(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-(8-tricyclo[5.2.1.02,6]dec-4-enyl)thiourea?
The InChIKey is NTMXTSMAUQTNMD-UHFFFAOYSA-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).
What are the key properties of 1-[(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-(8-tricyclo[5.2.1.02,6]dec-4-enyl)thiourea?
1-[(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-[(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-(8-tricyclo[5.2.1.02,6]dec-4-enyl)thiourea is sourced from PubChem (CID 2803575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).