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

C18H23N3OS — CID 136716051

IUPAC1-(1-adamantyl)-3-[(Z)-(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-ODLFYWEKSA-N
MW329.47 g/mol
LogP3.16
Rot. Bonds3

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

1-(1-adamantyl)-3-[(Z)-(2-hydroxyphenyl)methylideneamino]thiourea (PubChem CID 136716051) has the molecular formula C18H23N3OS and a molecular weight of 329.47 g/mol. Its IUPAC name is 1-(1-adamantyl)-3-[(Z)-(2-hydroxyphenyl)methylideneamino]thiourea.

Molecular Properties

Compound Name1-(1-adamantyl)-3-[(Z)-(2-hydroxyphenyl)methylideneamino]thiourea
PubChem CID136716051
Molecular FormulaC18H23N3OS
Molecular Weight329.47 g/mol
Exact Mass329.16
IUPAC Name1-(1-adamantyl)-3-[(Z)-(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-ODLFYWEKSA-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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Related Compounds

1-(1-adamantyl)-3-[(E)-(2,3-dihydroxyphenyl)methylideneamino]thiourea
CID 137251423
1-(1-adamantyl)-3-[(Z)-benzylideneamino]thiourea
CID 5387330
1-(1-adamantyl)-3-[(2-ethoxyphenyl)methylideneamino]thiourea
CID 3891990
N-[(Z)-(2-hydroxyphenyl)methylideneamino]adamantane-1-carboxamide
CID 136705004
1,3-bis[(2-hydroxyphenyl)methylideneamino]thiourea
CID 3446799
1-(1-adamantyl)-3-[(Z)-[(Z)-3-phenylprop-2-enylidene]amino]thiourea
CID 92523804
1-(1-adamantyl)-3-[(3,4-dichlorophenyl)methylideneamino]thiourea
CID 4579690
1-(1-adamantyl)-3-[(2,4-dihydroxyphenyl)methylideneamino]urea
CID 3610020
1-(1-adamantyl)-3-[(E)-(2,4-dihydroxyphenyl)methylideneamino]urea
CID 135549795
1-(1-adamantyl)-3-[(4-nitrophenyl)methylideneamino]thiourea
CID 4642225
1-(1-adamantyl)-3-[(4-phenylmethoxyphenyl)methylideneamino]thiourea
CID 5201586
1-(1-adamantyl)-3-[[2-(trifluoromethyl)phenyl]methylideneamino]urea
CID 4247069

Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyl)-3-[(Z)-(2-hydroxyphenyl)methylideneamino]thiourea?
The IUPAC name of 1-(1-adamantyl)-3-[(Z)-(2-hydroxyphenyl)methylideneamino]thiourea (CID 136716051) is 1-(1-adamantyl)-3-[(Z)-(2-hydroxyphenyl)methylideneamino]thiourea.
What is the SMILES notation for 1-(1-adamantyl)-3-[(Z)-(2-hydroxyphenyl)methylideneamino]thiourea?
The canonical SMILES for 1-(1-adamantyl)-3-[(Z)-(2-hydroxyphenyl)methylideneamino]thiourea is Oc1ccccc1/C=N\NC(=S)NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-(1-adamantyl)-3-[(Z)-(2-hydroxyphenyl)methylideneamino]thiourea?
The InChIKey is DPPAMQMIUHIPLO-ODLFYWEKSA-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-[(Z)-(2-hydroxyphenyl)methylideneamino]thiourea?
1-(1-adamantyl)-3-[(Z)-(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-[(Z)-(2-hydroxyphenyl)methylideneamino]thiourea is sourced from PubChem (CID 136716051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).