1-(1-adamantyl)-3-[(E)-(2-hydroxyphenyl)methylideneamino]thiourea

C18H23N3OS — CID 135478760

IUPAC1-(1-adamantyl)-3-[(E)-(2-hydroxyphenyl)methylideneamino]thiourea
SMILESOc1ccccc1/C=N/NC(=S)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C18H23N3OS/c22-16-4-2-1-3-15(16)11-19-21-17(23)20-18-8-12-5-13(9-18)7-14(6-12)10-18/h1-4,11-14,22H,5-10H2,(H2,20,21,23)/b19-11+
InChIKeyDPPAMQMIUHIPLO-YBFXNURJSA-N
MW329.47 g/mol
LogP3.16
Rot. Bonds3

About 1-(1-adamantyl)-3-[(E)-(2-hydroxyphenyl)methylideneamino]thiourea

1-(1-adamantyl)-3-[(E)-(2-hydroxyphenyl)methylideneamino]thiourea (PubChem CID 135478760) has the molecular formula C18H23N3OS and a molecular weight of 329.47 g/mol. Its IUPAC name is 1-(1-adamantyl)-3-[(E)-(2-hydroxyphenyl)methylideneamino]thiourea.

Molecular Properties

Compound Name1-(1-adamantyl)-3-[(E)-(2-hydroxyphenyl)methylideneamino]thiourea
PubChem CID135478760
Molecular FormulaC18H23N3OS
Molecular Weight329.47 g/mol
Exact Mass329.16
IUPAC Name1-(1-adamantyl)-3-[(E)-(2-hydroxyphenyl)methylideneamino]thiourea
SMILESOc1ccccc1/C=N/NC(=S)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C18H23N3OS/c22-16-4-2-1-3-15(16)11-19-21-17(23)20-18-8-12-5-13(9-18)7-14(6-12)10-18/h1-4,11-14,22H,5-10H2,(H2,20,21,23)/b19-11+
InChIKeyDPPAMQMIUHIPLO-YBFXNURJSA-N
XLogP3.16
TPSA56.65 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.47
LogP ≤ 53.16
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': '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-(1-adamantyl)-3-[(E)-(2-hydroxyphenyl)methylideneamino]thiourea?
The IUPAC name of 1-(1-adamantyl)-3-[(E)-(2-hydroxyphenyl)methylideneamino]thiourea (CID 135478760) is 1-(1-adamantyl)-3-[(E)-(2-hydroxyphenyl)methylideneamino]thiourea.
What is the SMILES notation for 1-(1-adamantyl)-3-[(E)-(2-hydroxyphenyl)methylideneamino]thiourea?
The canonical SMILES for 1-(1-adamantyl)-3-[(E)-(2-hydroxyphenyl)methylideneamino]thiourea is Oc1ccccc1/C=N/NC(=S)NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-(1-adamantyl)-3-[(E)-(2-hydroxyphenyl)methylideneamino]thiourea?
The InChIKey is DPPAMQMIUHIPLO-YBFXNURJSA-N. The full InChI is InChI=1S/C18H23N3OS/c22-16-4-2-1-3-15(16)11-19-21-17(23)20-18-8-12-5-13(9-18)7-14(6-12)10-18/h1-4,11-14,22H,5-10H2,(H2,20,21,23)/b19-11+.
What are the key properties of 1-(1-adamantyl)-3-[(E)-(2-hydroxyphenyl)methylideneamino]thiourea?
1-(1-adamantyl)-3-[(E)-(2-hydroxyphenyl)methylideneamino]thiourea has a molecular weight of 329.47 g/mol, XLogP of 3.16, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyl)-3-[(E)-(2-hydroxyphenyl)methylideneamino]thiourea is sourced from PubChem (CID 135478760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).