1-(1-adamantylmethyl)-3-ethylthiourea

C14H24N2S — CID 5008878

IUPAC1-(1-adamantylmethyl)-3-ethylthiourea
SMILESCCNC(=S)NCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C14H24N2S/c1-2-15-13(17)16-9-14-6-10-3-11(7-14)5-12(4-10)8-14/h10-12H,2-9H2,1H3,(H2,15,16,17)
InChIKeyQHKACJKRDDZVBX-UHFFFAOYSA-N
MW252.43 g/mol
LogP2.69
Rot. Bonds3

About 1-(1-adamantylmethyl)-3-ethylthiourea

1-(1-adamantylmethyl)-3-ethylthiourea (PubChem CID 5008878) has the molecular formula C14H24N2S and a molecular weight of 252.43 g/mol. Its IUPAC name is 1-(1-adamantylmethyl)-3-ethylthiourea.

Molecular Properties

Compound Name1-(1-adamantylmethyl)-3-ethylthiourea
PubChem CID5008878
Molecular FormulaC14H24N2S
Molecular Weight252.43 g/mol
Exact Mass252.17
IUPAC Name1-(1-adamantylmethyl)-3-ethylthiourea
SMILESCCNC(=S)NCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C14H24N2S/c1-2-15-13(17)16-9-14-6-10-3-11(7-14)5-12(4-10)8-14/h10-12H,2-9H2,1H3,(H2,15,16,17)
InChIKeyQHKACJKRDDZVBX-UHFFFAOYSA-N
XLogP2.69
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.43
LogP ≤ 52.69
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-adamantylmethyl)-3-ethylthiourea?
The IUPAC name of 1-(1-adamantylmethyl)-3-ethylthiourea (CID 5008878) is 1-(1-adamantylmethyl)-3-ethylthiourea.
What is the SMILES notation for 1-(1-adamantylmethyl)-3-ethylthiourea?
The canonical SMILES for 1-(1-adamantylmethyl)-3-ethylthiourea is CCNC(=S)NCC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-(1-adamantylmethyl)-3-ethylthiourea?
The InChIKey is QHKACJKRDDZVBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2S/c1-2-15-13(17)16-9-14-6-10-3-11(7-14)5-12(4-10)8-14/h10-12H,2-9H2,1H3,(H2,15,16,17).
What are the key properties of 1-(1-adamantylmethyl)-3-ethylthiourea?
1-(1-adamantylmethyl)-3-ethylthiourea has a molecular weight of 252.43 g/mol, XLogP of 2.69, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantylmethyl)-3-ethylthiourea is sourced from PubChem (CID 5008878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).