1-(1-adamantyl)-3-ethylthiourea

C13H22N2S — CID 3116426

IUPAC1-(1-adamantyl)-3-ethylthiourea
SMILESCCNC(=S)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C13H22N2S/c1-2-14-12(16)15-13-6-9-3-10(7-13)5-11(4-9)8-13/h9-11H,2-8H2,1H3,(H2,14,15,16)
InChIKeyNVTAWIMBGGTFBI-UHFFFAOYSA-N
MW238.40 g/mol
LogP2.44
Rot. Bonds2

About 1-(1-adamantyl)-3-ethylthiourea

1-(1-adamantyl)-3-ethylthiourea (PubChem CID 3116426) has the molecular formula C13H22N2S and a molecular weight of 238.40 g/mol. Its IUPAC name is 1-(1-adamantyl)-3-ethylthiourea.

Molecular Properties

Compound Name1-(1-adamantyl)-3-ethylthiourea
PubChem CID3116426
Molecular FormulaC13H22N2S
Molecular Weight238.40 g/mol
Exact Mass238.15
IUPAC Name1-(1-adamantyl)-3-ethylthiourea
SMILESCCNC(=S)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C13H22N2S/c1-2-14-12(16)15-13-6-9-3-10(7-13)5-11(4-9)8-13/h9-11H,2-8H2,1H3,(H2,14,15,16)
InChIKeyNVTAWIMBGGTFBI-UHFFFAOYSA-N
XLogP2.44
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.40
LogP ≤ 52.44
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-adamantyl)-3-ethylthiourea?
The IUPAC name of 1-(1-adamantyl)-3-ethylthiourea (CID 3116426) is 1-(1-adamantyl)-3-ethylthiourea.
What is the SMILES notation for 1-(1-adamantyl)-3-ethylthiourea?
The canonical SMILES for 1-(1-adamantyl)-3-ethylthiourea is CCNC(=S)NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-(1-adamantyl)-3-ethylthiourea?
The InChIKey is NVTAWIMBGGTFBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2S/c1-2-14-12(16)15-13-6-9-3-10(7-13)5-11(4-9)8-13/h9-11H,2-8H2,1H3,(H2,14,15,16).
What are the key properties of 1-(1-adamantyl)-3-ethylthiourea?
1-(1-adamantyl)-3-ethylthiourea has a molecular weight of 238.40 g/mol, XLogP of 2.44, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyl)-3-ethylthiourea is sourced from PubChem (CID 3116426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).