1-adamantylthiourea

C11H18N2S — CID 796429

IUPAC1-adamantylthiourea
SMILESNC(=S)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C11H18N2S/c12-10(14)13-11-4-7-1-8(5-11)3-9(2-7)6-11/h7-9H,1-6H2,(H3,12,13,14)
InChIKeyLRWQENBAFMBIJR-UHFFFAOYSA-N
MW210.35 g/mol
LogP1.79
Rot. Bonds1

About 1-adamantylthiourea

1-adamantylthiourea (PubChem CID 796429) has the molecular formula C11H18N2S and a molecular weight of 210.35 g/mol. Its IUPAC name is 1-adamantylthiourea.

Molecular Properties

Compound Name1-adamantylthiourea
PubChem CID796429
Molecular FormulaC11H18N2S
Molecular Weight210.35 g/mol
Exact Mass210.12
IUPAC Name1-adamantylthiourea
SMILESNC(=S)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C11H18N2S/c12-10(14)13-11-4-7-1-8(5-11)3-9(2-7)6-11/h7-9H,1-6H2,(H3,12,13,14)
InChIKeyLRWQENBAFMBIJR-UHFFFAOYSA-N
XLogP1.79
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.35
LogP ≤ 51.79
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-adamantylthiourea?
The IUPAC name of 1-adamantylthiourea (CID 796429) is 1-adamantylthiourea.
What is the SMILES notation for 1-adamantylthiourea?
The canonical SMILES for 1-adamantylthiourea is NC(=S)NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-adamantylthiourea?
The InChIKey is LRWQENBAFMBIJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2S/c12-10(14)13-11-4-7-1-8(5-11)3-9(2-7)6-11/h7-9H,1-6H2,(H3,12,13,14).
What are the key properties of 1-adamantylthiourea?
1-adamantylthiourea has a molecular weight of 210.35 g/mol, XLogP of 1.79, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-adamantylthiourea is sourced from PubChem (CID 796429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).