1-(1-adamantyl)-3-methylthiourea

C12H20N2S — CID 2827995

IUPAC1-(1-adamantyl)-3-methylthiourea
SMILESCNC(=S)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C12H20N2S/c1-13-11(15)14-12-5-8-2-9(6-12)4-10(3-8)7-12/h8-10H,2-7H2,1H3,(H2,13,14,15)
InChIKeyTUDCSVRBKZFVOV-UHFFFAOYSA-N
MW224.37 g/mol
LogP2.05
Rot. Bonds1

About 1-(1-adamantyl)-3-methylthiourea

1-(1-adamantyl)-3-methylthiourea (PubChem CID 2827995) has the molecular formula C12H20N2S and a molecular weight of 224.37 g/mol. Its IUPAC name is 1-(1-adamantyl)-3-methylthiourea.

Molecular Properties

Compound Name1-(1-adamantyl)-3-methylthiourea
PubChem CID2827995
Molecular FormulaC12H20N2S
Molecular Weight224.37 g/mol
Exact Mass224.13
IUPAC Name1-(1-adamantyl)-3-methylthiourea
SMILESCNC(=S)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C12H20N2S/c1-13-11(15)14-12-5-8-2-9(6-12)4-10(3-8)7-12/h8-10H,2-7H2,1H3,(H2,13,14,15)
InChIKeyTUDCSVRBKZFVOV-UHFFFAOYSA-N
XLogP2.05
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.37
LogP ≤ 52.05
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-methylthiourea?
The IUPAC name of 1-(1-adamantyl)-3-methylthiourea (CID 2827995) is 1-(1-adamantyl)-3-methylthiourea.
What is the SMILES notation for 1-(1-adamantyl)-3-methylthiourea?
The canonical SMILES for 1-(1-adamantyl)-3-methylthiourea is CNC(=S)NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-(1-adamantyl)-3-methylthiourea?
The InChIKey is TUDCSVRBKZFVOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2S/c1-13-11(15)14-12-5-8-2-9(6-12)4-10(3-8)7-12/h8-10H,2-7H2,1H3,(H2,13,14,15).
What are the key properties of 1-(1-adamantyl)-3-methylthiourea?
1-(1-adamantyl)-3-methylthiourea has a molecular weight of 224.37 g/mol, XLogP of 2.05, 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-methylthiourea is sourced from PubChem (CID 2827995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).