1-(1-adamantyl)-3-[(2-ethoxyphenyl)methylideneamino]thiourea

C20H27N3OS — CID 3891990

IUPAC1-(1-adamantyl)-3-[(2-ethoxyphenyl)methylideneamino]thiourea
SMILESCCOc1ccccc1C=NNC(=S)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C20H27N3OS/c1-2-24-18-6-4-3-5-17(18)13-21-23-19(25)22-20-10-14-7-15(11-20)9-16(8-14)12-20/h3-6,13-16H,2,7-12H2,1H3,(H2,22,23,25)
InChIKeyIOURTKWCNCMRAN-UHFFFAOYSA-N
MW357.52 g/mol
LogP3.85
Rot. Bonds5

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

1-(1-adamantyl)-3-[(2-ethoxyphenyl)methylideneamino]thiourea (PubChem CID 3891990) has the molecular formula C20H27N3OS and a molecular weight of 357.52 g/mol. Its IUPAC name is 1-(1-adamantyl)-3-[(2-ethoxyphenyl)methylideneamino]thiourea.

Molecular Properties

Compound Name1-(1-adamantyl)-3-[(2-ethoxyphenyl)methylideneamino]thiourea
PubChem CID3891990
Molecular FormulaC20H27N3OS
Molecular Weight357.52 g/mol
Exact Mass357.19
IUPAC Name1-(1-adamantyl)-3-[(2-ethoxyphenyl)methylideneamino]thiourea
SMILESCCOc1ccccc1C=NNC(=S)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C20H27N3OS/c1-2-24-18-6-4-3-5-17(18)13-21-23-19(25)22-20-10-14-7-15(11-20)9-16(8-14)12-20/h3-6,13-16H,2,7-12H2,1H3,(H2,22,23,25)
InChIKeyIOURTKWCNCMRAN-UHFFFAOYSA-N
XLogP3.85
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.52
LogP ≤ 53.85
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)-(2-hydroxyphenyl)methylideneamino]thiourea
CID 136716051
1-(1-adamantyl)-3-[(E)-(2,3-dihydroxyphenyl)methylideneamino]thiourea
CID 137251423
1-(1-adamantyl)-3-[(Z)-benzylideneamino]thiourea
CID 5387330
1-[(Z)-(2-ethoxyphenyl)methylideneamino]-3-prop-2-enylthiourea
CID 6085782
1-(1-adamantyl)-3-[(4-phenylmethoxyphenyl)methylideneamino]thiourea
CID 5201586
methyl N-[(Z)-(2-ethoxyphenyl)methylideneamino]carbamate
CID 5417453
N-[(Z)-(2-ethoxyphenyl)methylideneamino]pentanamide
CID 5381098
N-[(E)-(2-ethoxyphenyl)methylideneamino]-2-methylpropanamide
CID 94833649
N-cyclopentyl-N'-[(Z)-(2-ethoxyphenyl)methylideneamino]oxamide
CID 94846855
1-cyclohexyl-3-[(Z)-(2-propoxyphenyl)methylideneamino]thiourea
CID 112538714
1-(1,3-benzodioxol-5-ylmethyl)-3-[(Z)-(2-ethoxyphenyl)methylideneamino]thiourea
CID 9213315
1-methyl-3-[(E)-(2-pentoxyphenyl)methylideneamino]thiourea
CID 110338496

Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyl)-3-[(2-ethoxyphenyl)methylideneamino]thiourea?
The IUPAC name of 1-(1-adamantyl)-3-[(2-ethoxyphenyl)methylideneamino]thiourea (CID 3891990) is 1-(1-adamantyl)-3-[(2-ethoxyphenyl)methylideneamino]thiourea.
What is the SMILES notation for 1-(1-adamantyl)-3-[(2-ethoxyphenyl)methylideneamino]thiourea?
The canonical SMILES for 1-(1-adamantyl)-3-[(2-ethoxyphenyl)methylideneamino]thiourea is CCOc1ccccc1C=NNC(=S)NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-(1-adamantyl)-3-[(2-ethoxyphenyl)methylideneamino]thiourea?
The InChIKey is IOURTKWCNCMRAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3OS/c1-2-24-18-6-4-3-5-17(18)13-21-23-19(25)22-20-10-14-7-15(11-20)9-16(8-14)12-20/h3-6,13-16H,2,7-12H2,1H3,(H2,22,23,25).
What are the key properties of 1-(1-adamantyl)-3-[(2-ethoxyphenyl)methylideneamino]thiourea?
1-(1-adamantyl)-3-[(2-ethoxyphenyl)methylideneamino]thiourea has a molecular weight of 357.52 g/mol, XLogP of 3.85, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyl)-3-[(2-ethoxyphenyl)methylideneamino]thiourea is sourced from PubChem (CID 3891990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).