1-[2-(5-ethyl-1-benzothiophen-3-yl)ethyl]-3-propylurea

C16H22N2OS — CID 21469693

IUPAC1-[2-(5-ethyl-1-benzothiophen-3-yl)ethyl]-3-propylurea
SMILESCCCNC(=O)NCCc1csc2ccc(CC)cc12
InChIInChI=1S/C16H22N2OS/c1-3-8-17-16(19)18-9-7-13-11-20-15-6-5-12(4-2)10-14(13)15/h5-6,10-11H,3-4,7-9H2,1-2H3,(H2,17,18,19)
InChIKeyCCKYKOWTMAHRFZ-UHFFFAOYSA-N
MW290.43 g/mol
LogP3.72
Rot. Bonds6

About 1-[2-(5-ethyl-1-benzothiophen-3-yl)ethyl]-3-propylurea

1-[2-(5-ethyl-1-benzothiophen-3-yl)ethyl]-3-propylurea (PubChem CID 21469693) has the molecular formula C16H22N2OS and a molecular weight of 290.43 g/mol. Its IUPAC name is 1-[2-(5-ethyl-1-benzothiophen-3-yl)ethyl]-3-propylurea.

Molecular Properties

Compound Name1-[2-(5-ethyl-1-benzothiophen-3-yl)ethyl]-3-propylurea
PubChem CID21469693
Molecular FormulaC16H22N2OS
Molecular Weight290.43 g/mol
Exact Mass290.15
IUPAC Name1-[2-(5-ethyl-1-benzothiophen-3-yl)ethyl]-3-propylurea
SMILESCCCNC(=O)NCCc1csc2ccc(CC)cc12
InChIInChI=1S/C16H22N2OS/c1-3-8-17-16(19)18-9-7-13-11-20-15-6-5-12(4-2)10-14(13)15/h5-6,10-11H,3-4,7-9H2,1-2H3,(H2,17,18,19)
InChIKeyCCKYKOWTMAHRFZ-UHFFFAOYSA-N
XLogP3.72
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.43
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(5-ethyl-1-benzothiophen-3-yl)ethyl]-3-propylurea?
The IUPAC name of 1-[2-(5-ethyl-1-benzothiophen-3-yl)ethyl]-3-propylurea (CID 21469693) is 1-[2-(5-ethyl-1-benzothiophen-3-yl)ethyl]-3-propylurea.
What is the SMILES notation for 1-[2-(5-ethyl-1-benzothiophen-3-yl)ethyl]-3-propylurea?
The canonical SMILES for 1-[2-(5-ethyl-1-benzothiophen-3-yl)ethyl]-3-propylurea is CCCNC(=O)NCCc1csc2ccc(CC)cc12.
What is the InChIKey of 1-[2-(5-ethyl-1-benzothiophen-3-yl)ethyl]-3-propylurea?
The InChIKey is CCKYKOWTMAHRFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2OS/c1-3-8-17-16(19)18-9-7-13-11-20-15-6-5-12(4-2)10-14(13)15/h5-6,10-11H,3-4,7-9H2,1-2H3,(H2,17,18,19).
What are the key properties of 1-[2-(5-ethyl-1-benzothiophen-3-yl)ethyl]-3-propylurea?
1-[2-(5-ethyl-1-benzothiophen-3-yl)ethyl]-3-propylurea has a molecular weight of 290.43 g/mol, XLogP of 3.72, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(5-ethyl-1-benzothiophen-3-yl)ethyl]-3-propylurea is sourced from PubChem (CID 21469693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).