1-(1-adamantyl)-3-butylthiourea

C15H26N2S — CID 2828011

IUPAC1-(1-adamantyl)-3-butylthiourea
SMILESCCCCNC(=S)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C15H26N2S/c1-2-3-4-16-14(18)17-15-8-11-5-12(9-15)7-13(6-11)10-15/h11-13H,2-10H2,1H3,(H2,16,17,18)
InChIKeyQELMUQMSRINREB-UHFFFAOYSA-N
MW266.45 g/mol
LogP3.22
Rot. Bonds4

About 1-(1-adamantyl)-3-butylthiourea

1-(1-adamantyl)-3-butylthiourea (PubChem CID 2828011) has the molecular formula C15H26N2S and a molecular weight of 266.45 g/mol. Its IUPAC name is 1-(1-adamantyl)-3-butylthiourea.

Molecular Properties

Compound Name1-(1-adamantyl)-3-butylthiourea
PubChem CID2828011
Molecular FormulaC15H26N2S
Molecular Weight266.45 g/mol
Exact Mass266.18
IUPAC Name1-(1-adamantyl)-3-butylthiourea
SMILESCCCCNC(=S)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C15H26N2S/c1-2-3-4-16-14(18)17-15-8-11-5-12(9-15)7-13(6-11)10-15/h11-13H,2-10H2,1H3,(H2,16,17,18)
InChIKeyQELMUQMSRINREB-UHFFFAOYSA-N
XLogP3.22
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
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': '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-(1-adamantyl)-3-butylthiourea?
The IUPAC name of 1-(1-adamantyl)-3-butylthiourea (CID 2828011) is 1-(1-adamantyl)-3-butylthiourea.
What is the SMILES notation for 1-(1-adamantyl)-3-butylthiourea?
The canonical SMILES for 1-(1-adamantyl)-3-butylthiourea is CCCCNC(=S)NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-(1-adamantyl)-3-butylthiourea?
The InChIKey is QELMUQMSRINREB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N2S/c1-2-3-4-16-14(18)17-15-8-11-5-12(9-15)7-13(6-11)10-15/h11-13H,2-10H2,1H3,(H2,16,17,18).
What are the key properties of 1-(1-adamantyl)-3-butylthiourea?
1-(1-adamantyl)-3-butylthiourea has a molecular weight of 266.45 g/mol, XLogP of 3.22, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyl)-3-butylthiourea is sourced from PubChem (CID 2828011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).