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

C18H23N3O2S — CID 137251423

IUPAC1-(1-adamantyl)-3-[(E)-(2,3-dihydroxyphenyl)methylideneamino]thiourea
SMILESOc1cccc(/C=N/NC(=S)NC23CC4CC(CC(C4)C2)C3)c1O
InChIInChI=1S/C18H23N3O2S/c22-15-3-1-2-14(16(15)23)10-19-21-17(24)20-18-7-11-4-12(8-18)6-13(5-11)9-18/h1-3,10-13,22-23H,4-9H2,(H2,20,21,24)/b19-10+
InChIKeyABNPRRXXDDGADP-VXLYETTFSA-N
MW345.47 g/mol
LogP2.86
Rot. Bonds3

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

1-(1-adamantyl)-3-[(E)-(2,3-dihydroxyphenyl)methylideneamino]thiourea (PubChem CID 137251423) has the molecular formula C18H23N3O2S and a molecular weight of 345.47 g/mol. Its IUPAC name is 1-(1-adamantyl)-3-[(E)-(2,3-dihydroxyphenyl)methylideneamino]thiourea.

Molecular Properties

Compound Name1-(1-adamantyl)-3-[(E)-(2,3-dihydroxyphenyl)methylideneamino]thiourea
PubChem CID137251423
Molecular FormulaC18H23N3O2S
Molecular Weight345.47 g/mol
Exact Mass345.15
IUPAC Name1-(1-adamantyl)-3-[(E)-(2,3-dihydroxyphenyl)methylideneamino]thiourea
SMILESOc1cccc(/C=N/NC(=S)NC23CC4CC(CC(C4)C2)C3)c1O
InChIInChI=1S/C18H23N3O2S/c22-15-3-1-2-14(16(15)23)10-19-21-17(24)20-18-7-11-4-12(8-18)6-13(5-11)9-18/h1-3,10-13,22-23H,4-9H2,(H2,20,21,24)/b19-10+
InChIKeyABNPRRXXDDGADP-VXLYETTFSA-N
XLogP2.86
TPSA76.88 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.47
LogP ≤ 52.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(1-adamantyl)-3-[(Z)-(2-hydroxyphenyl)methylideneamino]thiourea
CID 136716051
1-(1-adamantyl)-3-[(Z)-benzylideneamino]thiourea
CID 5387330
1-(1-adamantyl)-3-[(2-ethoxyphenyl)methylideneamino]thiourea
CID 3891990
1-(1-adamantyl)-3-[(3,4-dichlorophenyl)methylideneamino]thiourea
CID 4579690
1-(1-adamantyl)-3-[(4-nitrophenyl)methylideneamino]thiourea
CID 4642225
1-(1-adamantyl)-3-[(Z)-[(Z)-3-phenylprop-2-enylidene]amino]thiourea
CID 92523804
N,N'-bis[(2,3-dihydroxyphenyl)methylideneamino]oxamide
CID 5041852
1-(1-adamantyl)-3-[(E)-(2,4-dihydroxyphenyl)methylideneamino]urea
CID 135549795
1-(1-adamantyl)-3-[(2,4-dihydroxyphenyl)methylideneamino]urea
CID 3610020
N-[(2,3-dihydroxyphenyl)methylideneamino]cyclopropanecarboxamide
CID 2693831
N-[(Z)-(2-hydroxyphenyl)methylideneamino]adamantane-1-carboxamide
CID 136705004
1-[(E)-(2,3-dihydroxyphenyl)methylideneamino]-3-prop-2-enylthiourea
CID 135717163

Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyl)-3-[(E)-(2,3-dihydroxyphenyl)methylideneamino]thiourea?
The IUPAC name of 1-(1-adamantyl)-3-[(E)-(2,3-dihydroxyphenyl)methylideneamino]thiourea (CID 137251423) is 1-(1-adamantyl)-3-[(E)-(2,3-dihydroxyphenyl)methylideneamino]thiourea.
What is the SMILES notation for 1-(1-adamantyl)-3-[(E)-(2,3-dihydroxyphenyl)methylideneamino]thiourea?
The canonical SMILES for 1-(1-adamantyl)-3-[(E)-(2,3-dihydroxyphenyl)methylideneamino]thiourea is Oc1cccc(/C=N/NC(=S)NC23CC4CC(CC(C4)C2)C3)c1O.
What is the InChIKey of 1-(1-adamantyl)-3-[(E)-(2,3-dihydroxyphenyl)methylideneamino]thiourea?
The InChIKey is ABNPRRXXDDGADP-VXLYETTFSA-N. The full InChI is InChI=1S/C18H23N3O2S/c22-15-3-1-2-14(16(15)23)10-19-21-17(24)20-18-7-11-4-12(8-18)6-13(5-11)9-18/h1-3,10-13,22-23H,4-9H2,(H2,20,21,24)/b19-10+.
What are the key properties of 1-(1-adamantyl)-3-[(E)-(2,3-dihydroxyphenyl)methylideneamino]thiourea?
1-(1-adamantyl)-3-[(E)-(2,3-dihydroxyphenyl)methylideneamino]thiourea has a molecular weight of 345.47 g/mol, XLogP of 2.86, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyl)-3-[(E)-(2,3-dihydroxyphenyl)methylideneamino]thiourea is sourced from PubChem (CID 137251423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).