4,5,6,7-tetrahydro-1-benzothiophen-4-ylurea

C9H12N2OS — CID 13036998

IUPAC4,5,6,7-tetrahydro-1-benzothiophen-4-ylurea
SMILESNC(=O)NC1CCCc2sccc21
InChIInChI=1S/C9H12N2OS/c10-9(12)11-7-2-1-3-8-6(7)4-5-13-8/h4-5,7H,1-3H2,(H3,10,11,12)
InChIKeyIIJKXCGKMNFKKF-UHFFFAOYSA-N
MW196.28 g/mol
LogP1.79
Rot. Bonds1

About 4,5,6,7-tetrahydro-1-benzothiophen-4-ylurea

4,5,6,7-tetrahydro-1-benzothiophen-4-ylurea (PubChem CID 13036998) has the molecular formula C9H12N2OS and a molecular weight of 196.28 g/mol. Its IUPAC name is 4,5,6,7-tetrahydro-1-benzothiophen-4-ylurea.

Molecular Properties

Compound Name4,5,6,7-tetrahydro-1-benzothiophen-4-ylurea
PubChem CID13036998
Molecular FormulaC9H12N2OS
Molecular Weight196.28 g/mol
Exact Mass196.07
IUPAC Name4,5,6,7-tetrahydro-1-benzothiophen-4-ylurea
SMILESNC(=O)NC1CCCc2sccc21
InChIInChI=1S/C9H12N2OS/c10-9(12)11-7-2-1-3-8-6(7)4-5-13-8/h4-5,7H,1-3H2,(H3,10,11,12)
InChIKeyIIJKXCGKMNFKKF-UHFFFAOYSA-N
XLogP1.79
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.28
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4,5,6,7-tetrahydro-1-benzothiophen-4-ylurea?
The IUPAC name of 4,5,6,7-tetrahydro-1-benzothiophen-4-ylurea (CID 13036998) is 4,5,6,7-tetrahydro-1-benzothiophen-4-ylurea.
What is the SMILES notation for 4,5,6,7-tetrahydro-1-benzothiophen-4-ylurea?
The canonical SMILES for 4,5,6,7-tetrahydro-1-benzothiophen-4-ylurea is NC(=O)NC1CCCc2sccc21.
What is the InChIKey of 4,5,6,7-tetrahydro-1-benzothiophen-4-ylurea?
The InChIKey is IIJKXCGKMNFKKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2OS/c10-9(12)11-7-2-1-3-8-6(7)4-5-13-8/h4-5,7H,1-3H2,(H3,10,11,12).
What are the key properties of 4,5,6,7-tetrahydro-1-benzothiophen-4-ylurea?
4,5,6,7-tetrahydro-1-benzothiophen-4-ylurea has a molecular weight of 196.28 g/mol, XLogP of 1.79, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,6,7-tetrahydro-1-benzothiophen-4-ylurea is sourced from PubChem (CID 13036998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).