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

C17H22N4OS — CID 122276998

IUPAC1-cycloheptyl-3-[(3-thiophen-3-ylpyrazin-2-yl)methyl]urea
SMILESO=C(NCc1nccnc1-c1ccsc1)NC1CCCCCC1
InChIInChI=1S/C17H22N4OS/c22-17(21-14-5-3-1-2-4-6-14)20-11-15-16(19-9-8-18-15)13-7-10-23-12-13/h7-10,12,14H,1-6,11H2,(H2,20,21,22)
InChIKeyDAMCIURABKPJMI-UHFFFAOYSA-N
MW330.46 g/mol
LogP3.73
Rot. Bonds4

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

1-cycloheptyl-3-[(3-thiophen-3-ylpyrazin-2-yl)methyl]urea (PubChem CID 122276998) has the molecular formula C17H22N4OS and a molecular weight of 330.46 g/mol. Its IUPAC name is 1-cycloheptyl-3-[(3-thiophen-3-ylpyrazin-2-yl)methyl]urea.

Molecular Properties

Compound Name1-cycloheptyl-3-[(3-thiophen-3-ylpyrazin-2-yl)methyl]urea
PubChem CID122276998
Molecular FormulaC17H22N4OS
Molecular Weight330.46 g/mol
Exact Mass330.15
IUPAC Name1-cycloheptyl-3-[(3-thiophen-3-ylpyrazin-2-yl)methyl]urea
SMILESO=C(NCc1nccnc1-c1ccsc1)NC1CCCCCC1
InChIInChI=1S/C17H22N4OS/c22-17(21-14-5-3-1-2-4-6-14)20-11-15-16(19-9-8-18-15)13-7-10-23-12-13/h7-10,12,14H,1-6,11H2,(H2,20,21,22)
InChIKeyDAMCIURABKPJMI-UHFFFAOYSA-N
XLogP3.73
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.46
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-cycloheptyl-3-[(3-thiophen-3-ylpyrazin-2-yl)methyl]urea?
The IUPAC name of 1-cycloheptyl-3-[(3-thiophen-3-ylpyrazin-2-yl)methyl]urea (CID 122276998) is 1-cycloheptyl-3-[(3-thiophen-3-ylpyrazin-2-yl)methyl]urea.
What is the SMILES notation for 1-cycloheptyl-3-[(3-thiophen-3-ylpyrazin-2-yl)methyl]urea?
The canonical SMILES for 1-cycloheptyl-3-[(3-thiophen-3-ylpyrazin-2-yl)methyl]urea is O=C(NCc1nccnc1-c1ccsc1)NC1CCCCCC1.
What is the InChIKey of 1-cycloheptyl-3-[(3-thiophen-3-ylpyrazin-2-yl)methyl]urea?
The InChIKey is DAMCIURABKPJMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4OS/c22-17(21-14-5-3-1-2-4-6-14)20-11-15-16(19-9-8-18-15)13-7-10-23-12-13/h7-10,12,14H,1-6,11H2,(H2,20,21,22).
What are the key properties of 1-cycloheptyl-3-[(3-thiophen-3-ylpyrazin-2-yl)methyl]urea?
1-cycloheptyl-3-[(3-thiophen-3-ylpyrazin-2-yl)methyl]urea has a molecular weight of 330.46 g/mol, XLogP of 3.73, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cycloheptyl-3-[(3-thiophen-3-ylpyrazin-2-yl)methyl]urea is sourced from PubChem (CID 122276998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).