1-(1-benzothiophen-3-yl)-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]urea

C16H18N4OS — CID 2816301

IUPAC1-(1-benzothiophen-3-yl)-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]urea
SMILESCc1nn(C)c(C)c1CNC(=O)Nc1csc2ccccc12
InChIInChI=1S/C16H18N4OS/c1-10-13(11(2)20(3)19-10)8-17-16(21)18-14-9-22-15-7-5-4-6-12(14)15/h4-7,9H,8H2,1-3H3,(H2,17,18,21)
InChIKeyWFZPGUUTCBHGNJ-UHFFFAOYSA-N
MW314.41 g/mol
LogP3.57
Rot. Bonds3

About 1-(1-benzothiophen-3-yl)-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]urea

1-(1-benzothiophen-3-yl)-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]urea (PubChem CID 2816301) has the molecular formula C16H18N4OS and a molecular weight of 314.41 g/mol. Its IUPAC name is 1-(1-benzothiophen-3-yl)-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]urea.

Molecular Properties

Compound Name1-(1-benzothiophen-3-yl)-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]urea
PubChem CID2816301
Molecular FormulaC16H18N4OS
Molecular Weight314.41 g/mol
Exact Mass314.12
IUPAC Name1-(1-benzothiophen-3-yl)-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]urea
SMILESCc1nn(C)c(C)c1CNC(=O)Nc1csc2ccccc12
InChIInChI=1S/C16H18N4OS/c1-10-13(11(2)20(3)19-10)8-17-16(21)18-14-9-22-15-7-5-4-6-12(14)15/h4-7,9H,8H2,1-3H3,(H2,17,18,21)
InChIKeyWFZPGUUTCBHGNJ-UHFFFAOYSA-N
XLogP3.57
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(1-benzothiophen-3-yl)-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]urea?
The IUPAC name of 1-(1-benzothiophen-3-yl)-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]urea (CID 2816301) is 1-(1-benzothiophen-3-yl)-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]urea.
What is the SMILES notation for 1-(1-benzothiophen-3-yl)-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]urea?
The canonical SMILES for 1-(1-benzothiophen-3-yl)-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]urea is Cc1nn(C)c(C)c1CNC(=O)Nc1csc2ccccc12.
What is the InChIKey of 1-(1-benzothiophen-3-yl)-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]urea?
The InChIKey is WFZPGUUTCBHGNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4OS/c1-10-13(11(2)20(3)19-10)8-17-16(21)18-14-9-22-15-7-5-4-6-12(14)15/h4-7,9H,8H2,1-3H3,(H2,17,18,21).
What are the key properties of 1-(1-benzothiophen-3-yl)-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]urea?
1-(1-benzothiophen-3-yl)-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]urea has a molecular weight of 314.41 g/mol, XLogP of 3.57, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzothiophen-3-yl)-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]urea is sourced from PubChem (CID 2816301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).