1-(1-adamantyl)-3-octylthiourea

C19H34N2S — CID 2827996

IUPAC1-(1-adamantyl)-3-octylthiourea
SMILESCCCCCCCCNC(=S)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C19H34N2S/c1-2-3-4-5-6-7-8-20-18(22)21-19-12-15-9-16(13-19)11-17(10-15)14-19/h15-17H,2-14H2,1H3,(H2,20,21,22)
InChIKeyLENZYMLVTGFIDZ-UHFFFAOYSA-N
MW322.56 g/mol
LogP4.78
Rot. Bonds8

About 1-(1-adamantyl)-3-octylthiourea

1-(1-adamantyl)-3-octylthiourea (PubChem CID 2827996) has the molecular formula C19H34N2S and a molecular weight of 322.56 g/mol. Its IUPAC name is 1-(1-adamantyl)-3-octylthiourea.

Molecular Properties

Compound Name1-(1-adamantyl)-3-octylthiourea
PubChem CID2827996
Molecular FormulaC19H34N2S
Molecular Weight322.56 g/mol
Exact Mass322.24
IUPAC Name1-(1-adamantyl)-3-octylthiourea
SMILESCCCCCCCCNC(=S)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C19H34N2S/c1-2-3-4-5-6-7-8-20-18(22)21-19-12-15-9-16(13-19)11-17(10-15)14-19/h15-17H,2-14H2,1H3,(H2,20,21,22)
InChIKeyLENZYMLVTGFIDZ-UHFFFAOYSA-N
XLogP4.78
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.56
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-(1-adamantyl)-3-octylthiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyl)-3-octylthiourea?
The IUPAC name of 1-(1-adamantyl)-3-octylthiourea (CID 2827996) is 1-(1-adamantyl)-3-octylthiourea.
What is the SMILES notation for 1-(1-adamantyl)-3-octylthiourea?
The canonical SMILES for 1-(1-adamantyl)-3-octylthiourea is CCCCCCCCNC(=S)NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-(1-adamantyl)-3-octylthiourea?
The InChIKey is LENZYMLVTGFIDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34N2S/c1-2-3-4-5-6-7-8-20-18(22)21-19-12-15-9-16(13-19)11-17(10-15)14-19/h15-17H,2-14H2,1H3,(H2,20,21,22).
What are the key properties of 1-(1-adamantyl)-3-octylthiourea?
1-(1-adamantyl)-3-octylthiourea has a molecular weight of 322.56 g/mol, XLogP of 4.78, 8 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyl)-3-octylthiourea is sourced from PubChem (CID 2827996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).