1-adamantylmethylthiourea

C12H20N2S — CID 3003873

IUPAC1-adamantylmethylthiourea
SMILESNC(=S)NCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C12H20N2S/c13-11(15)14-7-12-4-8-1-9(5-12)3-10(2-8)6-12/h8-10H,1-7H2,(H3,13,14,15)
InChIKeyOLNMWJVNWXUTLA-UHFFFAOYSA-N
MW224.37 g/mol
LogP2.04
Rot. Bonds2

About 1-adamantylmethylthiourea

1-adamantylmethylthiourea (PubChem CID 3003873) has the molecular formula C12H20N2S and a molecular weight of 224.37 g/mol. Its IUPAC name is 1-adamantylmethylthiourea.

Molecular Properties

Compound Name1-adamantylmethylthiourea
PubChem CID3003873
Molecular FormulaC12H20N2S
Molecular Weight224.37 g/mol
Exact Mass224.13
IUPAC Name1-adamantylmethylthiourea
SMILESNC(=S)NCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C12H20N2S/c13-11(15)14-7-12-4-8-1-9(5-12)3-10(2-8)6-12/h8-10H,1-7H2,(H3,13,14,15)
InChIKeyOLNMWJVNWXUTLA-UHFFFAOYSA-N
XLogP2.04
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.37
LogP ≤ 52.04
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-adamantylmethylthiourea?
The IUPAC name of 1-adamantylmethylthiourea (CID 3003873) is 1-adamantylmethylthiourea.
What is the SMILES notation for 1-adamantylmethylthiourea?
The canonical SMILES for 1-adamantylmethylthiourea is NC(=S)NCC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-adamantylmethylthiourea?
The InChIKey is OLNMWJVNWXUTLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2S/c13-11(15)14-7-12-4-8-1-9(5-12)3-10(2-8)6-12/h8-10H,1-7H2,(H3,13,14,15).
What are the key properties of 1-adamantylmethylthiourea?
1-adamantylmethylthiourea has a molecular weight of 224.37 g/mol, XLogP of 2.04, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-adamantylmethylthiourea is sourced from PubChem (CID 3003873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).