1-(1-adamantyl)-3-[(3-thiophen-3-ylpyrazin-2-yl)methyl]urea

C20H24N4OS — CID 122246182

IUPAC1-(1-adamantyl)-3-[(3-thiophen-3-ylpyrazin-2-yl)methyl]urea
SMILESO=C(NCc1nccnc1-c1ccsc1)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C20H24N4OS/c25-19(24-20-8-13-5-14(9-20)7-15(6-13)10-20)23-11-17-18(22-3-2-21-17)16-1-4-26-12-16/h1-4,12-15H,5-11H2,(H2,23,24,25)
InChIKeyASWFXZYPFMNZIB-UHFFFAOYSA-N
MW368.51 g/mol
LogP3.97
Rot. Bonds4

About 1-(1-adamantyl)-3-[(3-thiophen-3-ylpyrazin-2-yl)methyl]urea

1-(1-adamantyl)-3-[(3-thiophen-3-ylpyrazin-2-yl)methyl]urea (PubChem CID 122246182) has the molecular formula C20H24N4OS and a molecular weight of 368.51 g/mol. Its IUPAC name is 1-(1-adamantyl)-3-[(3-thiophen-3-ylpyrazin-2-yl)methyl]urea.

Molecular Properties

Compound Name1-(1-adamantyl)-3-[(3-thiophen-3-ylpyrazin-2-yl)methyl]urea
PubChem CID122246182
Molecular FormulaC20H24N4OS
Molecular Weight368.51 g/mol
Exact Mass368.17
IUPAC Name1-(1-adamantyl)-3-[(3-thiophen-3-ylpyrazin-2-yl)methyl]urea
SMILESO=C(NCc1nccnc1-c1ccsc1)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C20H24N4OS/c25-19(24-20-8-13-5-14(9-20)7-15(6-13)10-20)23-11-17-18(22-3-2-21-17)16-1-4-26-12-16/h1-4,12-15H,5-11H2,(H2,23,24,25)
InChIKeyASWFXZYPFMNZIB-UHFFFAOYSA-N
XLogP3.97
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.51
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-(1-adamantyl)-3-[(3-thiophen-3-ylpyrazin-2-yl)methyl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyl)-3-[(3-thiophen-3-ylpyrazin-2-yl)methyl]urea?
The IUPAC name of 1-(1-adamantyl)-3-[(3-thiophen-3-ylpyrazin-2-yl)methyl]urea (CID 122246182) is 1-(1-adamantyl)-3-[(3-thiophen-3-ylpyrazin-2-yl)methyl]urea.
What is the SMILES notation for 1-(1-adamantyl)-3-[(3-thiophen-3-ylpyrazin-2-yl)methyl]urea?
The canonical SMILES for 1-(1-adamantyl)-3-[(3-thiophen-3-ylpyrazin-2-yl)methyl]urea is O=C(NCc1nccnc1-c1ccsc1)NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-(1-adamantyl)-3-[(3-thiophen-3-ylpyrazin-2-yl)methyl]urea?
The InChIKey is ASWFXZYPFMNZIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4OS/c25-19(24-20-8-13-5-14(9-20)7-15(6-13)10-20)23-11-17-18(22-3-2-21-17)16-1-4-26-12-16/h1-4,12-15H,5-11H2,(H2,23,24,25).
What are the key properties of 1-(1-adamantyl)-3-[(3-thiophen-3-ylpyrazin-2-yl)methyl]urea?
1-(1-adamantyl)-3-[(3-thiophen-3-ylpyrazin-2-yl)methyl]urea has a molecular weight of 368.51 g/mol, XLogP of 3.97, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyl)-3-[(3-thiophen-3-ylpyrazin-2-yl)methyl]urea is sourced from PubChem (CID 122246182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).