1-(1-adamantyl)-3-[(4-phenylmethoxyphenyl)methylideneamino]thiourea

C25H29N3OS — CID 5201586

IUPAC1-(1-adamantyl)-3-[(4-phenylmethoxyphenyl)methylideneamino]thiourea
SMILESS=C(NN=Cc1ccc(OCc2ccccc2)cc1)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C25H29N3OS/c30-24(27-25-13-20-10-21(14-25)12-22(11-20)15-25)28-26-16-18-6-8-23(9-7-18)29-17-19-4-2-1-3-5-19/h1-9,16,20-22H,10-15,17H2,(H2,27,28,30)
InChIKeyQUNYPZBFFIMQQS-UHFFFAOYSA-N
MW419.59 g/mol
LogP5.03
Rot. Bonds6

About 1-(1-adamantyl)-3-[(4-phenylmethoxyphenyl)methylideneamino]thiourea

1-(1-adamantyl)-3-[(4-phenylmethoxyphenyl)methylideneamino]thiourea (PubChem CID 5201586) has the molecular formula C25H29N3OS and a molecular weight of 419.59 g/mol. Its IUPAC name is 1-(1-adamantyl)-3-[(4-phenylmethoxyphenyl)methylideneamino]thiourea.

Molecular Properties

Compound Name1-(1-adamantyl)-3-[(4-phenylmethoxyphenyl)methylideneamino]thiourea
PubChem CID5201586
Molecular FormulaC25H29N3OS
Molecular Weight419.59 g/mol
Exact Mass419.20
IUPAC Name1-(1-adamantyl)-3-[(4-phenylmethoxyphenyl)methylideneamino]thiourea
SMILESS=C(NN=Cc1ccc(OCc2ccccc2)cc1)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C25H29N3OS/c30-24(27-25-13-20-10-21(14-25)12-22(11-20)15-25)28-26-16-18-6-8-23(9-7-18)29-17-19-4-2-1-3-5-19/h1-9,16,20-22H,10-15,17H2,(H2,27,28,30)
InChIKeyQUNYPZBFFIMQQS-UHFFFAOYSA-N
XLogP5.03
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.59
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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-[(Z)-benzylideneamino]thiourea
CID 5387330
1-(4-fluorophenyl)-3-[(4-phenylmethoxyphenyl)methylideneamino]thiourea
CID 4200590
1-(2-methylphenyl)-3-[(Z)-(4-phenylmethoxyphenyl)methylideneamino]thiourea
CID 7933527
2,2-diphenyl-N-[(4-phenylmethoxyphenyl)methylideneamino]cyclopropane-1-carboxamide
CID 4177056
N,N'-bis[(4-phenylmethoxyphenyl)methylideneamino]butanediamide
CID 3730577
1-(1-adamantyl)-3-[(Z)-(2-hydroxyphenyl)methylideneamino]thiourea
CID 136716051
1-hydroxy-3-[(Z)-(4-phenylmethoxyphenyl)methylideneamino]urea
CID 101171447
2-(4-phenylmethoxyphenoxy)-N-[(4-phenylmethoxyphenyl)methylideneamino]acetamide
CID 4259945
1-(1-adamantyl)-3-[(2-ethoxyphenyl)methylideneamino]thiourea
CID 3891990
1-(1-adamantyl)-3-[(3,4-dichlorophenyl)methylideneamino]thiourea
CID 4579690
2-[2-oxo-2-[2-[(4-phenylmethoxyphenyl)methylidene]hydrazinyl]ethoxy]-N-[(4-phenylmethoxyphenyl)methylideneamino]acetamide
CID 171157296
N'-[(4-phenylmethoxyphenyl)methylideneamino]oxamide
CID 2692945

Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyl)-3-[(4-phenylmethoxyphenyl)methylideneamino]thiourea?
The IUPAC name of 1-(1-adamantyl)-3-[(4-phenylmethoxyphenyl)methylideneamino]thiourea (CID 5201586) is 1-(1-adamantyl)-3-[(4-phenylmethoxyphenyl)methylideneamino]thiourea.
What is the SMILES notation for 1-(1-adamantyl)-3-[(4-phenylmethoxyphenyl)methylideneamino]thiourea?
The canonical SMILES for 1-(1-adamantyl)-3-[(4-phenylmethoxyphenyl)methylideneamino]thiourea is S=C(NN=Cc1ccc(OCc2ccccc2)cc1)NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-(1-adamantyl)-3-[(4-phenylmethoxyphenyl)methylideneamino]thiourea?
The InChIKey is QUNYPZBFFIMQQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3OS/c30-24(27-25-13-20-10-21(14-25)12-22(11-20)15-25)28-26-16-18-6-8-23(9-7-18)29-17-19-4-2-1-3-5-19/h1-9,16,20-22H,10-15,17H2,(H2,27,28,30).
What are the key properties of 1-(1-adamantyl)-3-[(4-phenylmethoxyphenyl)methylideneamino]thiourea?
1-(1-adamantyl)-3-[(4-phenylmethoxyphenyl)methylideneamino]thiourea has a molecular weight of 419.59 g/mol, XLogP of 5.03, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyl)-3-[(4-phenylmethoxyphenyl)methylideneamino]thiourea is sourced from PubChem (CID 5201586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).