1-methyl-3-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-4-yl)urea

C11H16N2OS — CID 2832751

IUPAC1-methyl-3-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-4-yl)urea
SMILESCNC(=O)NC1CCCCc2sccc21
InChIInChI=1S/C11H16N2OS/c1-12-11(14)13-9-4-2-3-5-10-8(9)6-7-15-10/h6-7,9H,2-5H2,1H3,(H2,12,13,14)
InChIKeyTWPOAFLPJUPQNQ-UHFFFAOYSA-N
MW224.33 g/mol
LogP2.44
Rot. Bonds1

About 1-methyl-3-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-4-yl)urea

1-methyl-3-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-4-yl)urea (PubChem CID 2832751) has the molecular formula C11H16N2OS and a molecular weight of 224.33 g/mol. Its IUPAC name is 1-methyl-3-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-4-yl)urea.

Molecular Properties

Compound Name1-methyl-3-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-4-yl)urea
PubChem CID2832751
Molecular FormulaC11H16N2OS
Molecular Weight224.33 g/mol
Exact Mass224.10
IUPAC Name1-methyl-3-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-4-yl)urea
SMILESCNC(=O)NC1CCCCc2sccc21
InChIInChI=1S/C11H16N2OS/c1-12-11(14)13-9-4-2-3-5-10-8(9)6-7-15-10/h6-7,9H,2-5H2,1H3,(H2,12,13,14)
InChIKeyTWPOAFLPJUPQNQ-UHFFFAOYSA-N
XLogP2.44
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.33
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-4-yl)urea?
The IUPAC name of 1-methyl-3-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-4-yl)urea (CID 2832751) is 1-methyl-3-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-4-yl)urea.
What is the SMILES notation for 1-methyl-3-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-4-yl)urea?
The canonical SMILES for 1-methyl-3-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-4-yl)urea is CNC(=O)NC1CCCCc2sccc21.
What is the InChIKey of 1-methyl-3-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-4-yl)urea?
The InChIKey is TWPOAFLPJUPQNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2OS/c1-12-11(14)13-9-4-2-3-5-10-8(9)6-7-15-10/h6-7,9H,2-5H2,1H3,(H2,12,13,14).
What are the key properties of 1-methyl-3-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-4-yl)urea?
1-methyl-3-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-4-yl)urea has a molecular weight of 224.33 g/mol, XLogP of 2.44, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-4-yl)urea is sourced from PubChem (CID 2832751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).