1-(1-adamantyl)-3-tert-butylthiourea

C15H26N2S — CID 2828006

IUPAC1-(1-adamantyl)-3-tert-butylthiourea
SMILESCC(C)(C)NC(=S)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C15H26N2S/c1-14(2,3)16-13(18)17-15-7-10-4-11(8-15)6-12(5-10)9-15/h10-12H,4-9H2,1-3H3,(H2,16,17,18)
InChIKeyNPKKBRRDRRGAMP-UHFFFAOYSA-N
MW266.45 g/mol
LogP3.22
Rot. Bonds1

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

1-(1-adamantyl)-3-tert-butylthiourea (PubChem CID 2828006) has the molecular formula C15H26N2S and a molecular weight of 266.45 g/mol. Its IUPAC name is 1-(1-adamantyl)-3-tert-butylthiourea.

Molecular Properties

Compound Name1-(1-adamantyl)-3-tert-butylthiourea
PubChem CID2828006
Molecular FormulaC15H26N2S
Molecular Weight266.45 g/mol
Exact Mass266.18
IUPAC Name1-(1-adamantyl)-3-tert-butylthiourea
SMILESCC(C)(C)NC(=S)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C15H26N2S/c1-14(2,3)16-13(18)17-15-7-10-4-11(8-15)6-12(5-10)9-15/h10-12H,4-9H2,1-3H3,(H2,16,17,18)
InChIKeyNPKKBRRDRRGAMP-UHFFFAOYSA-N
XLogP3.22
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyl)-3-tert-butylthiourea?
The IUPAC name of 1-(1-adamantyl)-3-tert-butylthiourea (CID 2828006) is 1-(1-adamantyl)-3-tert-butylthiourea.
What is the SMILES notation for 1-(1-adamantyl)-3-tert-butylthiourea?
The canonical SMILES for 1-(1-adamantyl)-3-tert-butylthiourea is CC(C)(C)NC(=S)NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-(1-adamantyl)-3-tert-butylthiourea?
The InChIKey is NPKKBRRDRRGAMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N2S/c1-14(2,3)16-13(18)17-15-7-10-4-11(8-15)6-12(5-10)9-15/h10-12H,4-9H2,1-3H3,(H2,16,17,18).
What are the key properties of 1-(1-adamantyl)-3-tert-butylthiourea?
1-(1-adamantyl)-3-tert-butylthiourea has a molecular weight of 266.45 g/mol, XLogP of 3.22, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyl)-3-tert-butylthiourea is sourced from PubChem (CID 2828006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).