1-[2-(1-adamantyloxy)ethyl]-3-phenylthiourea

C19H26N2OS — CID 4999068

IUPAC1-[2-(1-adamantyloxy)ethyl]-3-phenylthiourea
SMILESS=C(NCCOC12CC3CC(CC(C3)C1)C2)Nc1ccccc1
InChIInChI=1S/C19H26N2OS/c23-18(21-17-4-2-1-3-5-17)20-6-7-22-19-11-14-8-15(12-19)10-16(9-14)13-19/h1-5,14-16H,6-13H2,(H2,20,21,23)
InChIKeyHFCKPMDUVQYRLC-UHFFFAOYSA-N
MW330.50 g/mol
LogP3.96
Rot. Bonds5

About 1-[2-(1-adamantyloxy)ethyl]-3-phenylthiourea

1-[2-(1-adamantyloxy)ethyl]-3-phenylthiourea (PubChem CID 4999068) has the molecular formula C19H26N2OS and a molecular weight of 330.50 g/mol. Its IUPAC name is 1-[2-(1-adamantyloxy)ethyl]-3-phenylthiourea.

Molecular Properties

Compound Name1-[2-(1-adamantyloxy)ethyl]-3-phenylthiourea
PubChem CID4999068
Molecular FormulaC19H26N2OS
Molecular Weight330.50 g/mol
Exact Mass330.18
IUPAC Name1-[2-(1-adamantyloxy)ethyl]-3-phenylthiourea
SMILESS=C(NCCOC12CC3CC(CC(C3)C1)C2)Nc1ccccc1
InChIInChI=1S/C19H26N2OS/c23-18(21-17-4-2-1-3-5-17)20-6-7-22-19-11-14-8-15(12-19)10-16(9-14)13-19/h1-5,14-16H,6-13H2,(H2,20,21,23)
InChIKeyHFCKPMDUVQYRLC-UHFFFAOYSA-N
XLogP3.96
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.50
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(1-adamantyloxy)ethyl]-3-phenylthiourea?
The IUPAC name of 1-[2-(1-adamantyloxy)ethyl]-3-phenylthiourea (CID 4999068) is 1-[2-(1-adamantyloxy)ethyl]-3-phenylthiourea.
What is the SMILES notation for 1-[2-(1-adamantyloxy)ethyl]-3-phenylthiourea?
The canonical SMILES for 1-[2-(1-adamantyloxy)ethyl]-3-phenylthiourea is S=C(NCCOC12CC3CC(CC(C3)C1)C2)Nc1ccccc1.
What is the InChIKey of 1-[2-(1-adamantyloxy)ethyl]-3-phenylthiourea?
The InChIKey is HFCKPMDUVQYRLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2OS/c23-18(21-17-4-2-1-3-5-17)20-6-7-22-19-11-14-8-15(12-19)10-16(9-14)13-19/h1-5,14-16H,6-13H2,(H2,20,21,23).
What are the key properties of 1-[2-(1-adamantyloxy)ethyl]-3-phenylthiourea?
1-[2-(1-adamantyloxy)ethyl]-3-phenylthiourea has a molecular weight of 330.50 g/mol, XLogP of 3.96, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1-adamantyloxy)ethyl]-3-phenylthiourea is sourced from PubChem (CID 4999068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).