1-[1-(1-adamantyl)ethyl]-3-benzylthiourea

C20H28N2S — CID 2945280

IUPAC1-[1-(1-adamantyl)ethyl]-3-benzylthiourea
SMILESCC(NC(=S)NCc1ccccc1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C20H28N2S/c1-14(22-19(23)21-13-15-5-3-2-4-6-15)20-10-16-7-17(11-20)9-18(8-16)12-20/h2-6,14,16-18H,7-13H2,1H3,(H2,21,22,23)
InChIKeyOMQVHWFEZXQLEN-UHFFFAOYSA-N
MW328.52 g/mol
LogP4.26
Rot. Bonds4

About 1-[1-(1-adamantyl)ethyl]-3-benzylthiourea

1-[1-(1-adamantyl)ethyl]-3-benzylthiourea (PubChem CID 2945280) has the molecular formula C20H28N2S and a molecular weight of 328.52 g/mol. Its IUPAC name is 1-[1-(1-adamantyl)ethyl]-3-benzylthiourea.

Molecular Properties

Compound Name1-[1-(1-adamantyl)ethyl]-3-benzylthiourea
PubChem CID2945280
Molecular FormulaC20H28N2S
Molecular Weight328.52 g/mol
Exact Mass328.20
IUPAC Name1-[1-(1-adamantyl)ethyl]-3-benzylthiourea
SMILESCC(NC(=S)NCc1ccccc1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C20H28N2S/c1-14(22-19(23)21-13-15-5-3-2-4-6-15)20-10-16-7-17(11-20)9-18(8-16)12-20/h2-6,14,16-18H,7-13H2,1H3,(H2,21,22,23)
InChIKeyOMQVHWFEZXQLEN-UHFFFAOYSA-N
XLogP4.26
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.52
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(1-adamantyl)ethyl]-3-benzylthiourea?
The IUPAC name of 1-[1-(1-adamantyl)ethyl]-3-benzylthiourea (CID 2945280) is 1-[1-(1-adamantyl)ethyl]-3-benzylthiourea.
What is the SMILES notation for 1-[1-(1-adamantyl)ethyl]-3-benzylthiourea?
The canonical SMILES for 1-[1-(1-adamantyl)ethyl]-3-benzylthiourea is CC(NC(=S)NCc1ccccc1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-[1-(1-adamantyl)ethyl]-3-benzylthiourea?
The InChIKey is OMQVHWFEZXQLEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2S/c1-14(22-19(23)21-13-15-5-3-2-4-6-15)20-10-16-7-17(11-20)9-18(8-16)12-20/h2-6,14,16-18H,7-13H2,1H3,(H2,21,22,23).
What are the key properties of 1-[1-(1-adamantyl)ethyl]-3-benzylthiourea?
1-[1-(1-adamantyl)ethyl]-3-benzylthiourea has a molecular weight of 328.52 g/mol, XLogP of 4.26, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(1-adamantyl)ethyl]-3-benzylthiourea is sourced from PubChem (CID 2945280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).