1-(1-adamantyl)-3-butan-2-ylthiourea

C15H26N2S — CID 2827994

IUPAC1-(1-adamantyl)-3-butan-2-ylthiourea
SMILESCCC(C)NC(=S)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C15H26N2S/c1-3-10(2)16-14(18)17-15-7-11-4-12(8-15)6-13(5-11)9-15/h10-13H,3-9H2,1-2H3,(H2,16,17,18)
InChIKeyLSTINJMBXNPPGK-UHFFFAOYSA-N
MW266.45 g/mol
LogP3.22
Rot. Bonds3

About 1-(1-adamantyl)-3-butan-2-ylthiourea

1-(1-adamantyl)-3-butan-2-ylthiourea (PubChem CID 2827994) has the molecular formula C15H26N2S and a molecular weight of 266.45 g/mol. Its IUPAC name is 1-(1-adamantyl)-3-butan-2-ylthiourea.

Molecular Properties

Compound Name1-(1-adamantyl)-3-butan-2-ylthiourea
PubChem CID2827994
Molecular FormulaC15H26N2S
Molecular Weight266.45 g/mol
Exact Mass266.18
IUPAC Name1-(1-adamantyl)-3-butan-2-ylthiourea
SMILESCCC(C)NC(=S)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C15H26N2S/c1-3-10(2)16-14(18)17-15-7-11-4-12(8-15)6-13(5-11)9-15/h10-13H,3-9H2,1-2H3,(H2,16,17,18)
InChIKeyLSTINJMBXNPPGK-UHFFFAOYSA-N
XLogP3.22
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.45
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-(1-adamantyl)-3-butan-2-ylthiourea 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-butan-2-ylthiourea?
The IUPAC name of 1-(1-adamantyl)-3-butan-2-ylthiourea (CID 2827994) is 1-(1-adamantyl)-3-butan-2-ylthiourea.
What is the SMILES notation for 1-(1-adamantyl)-3-butan-2-ylthiourea?
The canonical SMILES for 1-(1-adamantyl)-3-butan-2-ylthiourea is CCC(C)NC(=S)NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-(1-adamantyl)-3-butan-2-ylthiourea?
The InChIKey is LSTINJMBXNPPGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N2S/c1-3-10(2)16-14(18)17-15-7-11-4-12(8-15)6-13(5-11)9-15/h10-13H,3-9H2,1-2H3,(H2,16,17,18).
What are the key properties of 1-(1-adamantyl)-3-butan-2-ylthiourea?
1-(1-adamantyl)-3-butan-2-ylthiourea has a molecular weight of 266.45 g/mol, XLogP of 3.22, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyl)-3-butan-2-ylthiourea is sourced from PubChem (CID 2827994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).