1-benzyl-3-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)urea

C17H17N3OS — CID 163184715

IUPAC1-benzyl-3-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)urea
SMILESN#Cc1c(NC(=O)NCc2ccccc2)sc2c1CCCC2
InChIInChI=1S/C17H17N3OS/c18-10-14-13-8-4-5-9-15(13)22-16(14)20-17(21)19-11-12-6-2-1-3-7-12/h1-3,6-7H,4-5,8-9,11H2,(H2,19,20,21)
InChIKeyZTWJNTMUILLKJD-UHFFFAOYSA-N
MW311.41 g/mol
LogP3.82
Rot. Bonds3

About 1-benzyl-3-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)urea

1-benzyl-3-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)urea (PubChem CID 163184715) has the molecular formula C17H17N3OS and a molecular weight of 311.41 g/mol. Its IUPAC name is 1-benzyl-3-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)urea.

Molecular Properties

Compound Name1-benzyl-3-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)urea
PubChem CID163184715
Molecular FormulaC17H17N3OS
Molecular Weight311.41 g/mol
Exact Mass311.11
IUPAC Name1-benzyl-3-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)urea
SMILESN#Cc1c(NC(=O)NCc2ccccc2)sc2c1CCCC2
InChIInChI=1S/C17H17N3OS/c18-10-14-13-8-4-5-9-15(13)22-16(14)20-17(21)19-11-12-6-2-1-3-7-12/h1-3,6-7H,4-5,8-9,11H2,(H2,19,20,21)
InChIKeyZTWJNTMUILLKJD-UHFFFAOYSA-N
XLogP3.82
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.41
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)urea?
The IUPAC name of 1-benzyl-3-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)urea (CID 163184715) is 1-benzyl-3-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)urea.
What is the SMILES notation for 1-benzyl-3-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)urea?
The canonical SMILES for 1-benzyl-3-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)urea is N#Cc1c(NC(=O)NCc2ccccc2)sc2c1CCCC2.
What is the InChIKey of 1-benzyl-3-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)urea?
The InChIKey is ZTWJNTMUILLKJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3OS/c18-10-14-13-8-4-5-9-15(13)22-16(14)20-17(21)19-11-12-6-2-1-3-7-12/h1-3,6-7H,4-5,8-9,11H2,(H2,19,20,21).
What are the key properties of 1-benzyl-3-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)urea?
1-benzyl-3-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)urea has a molecular weight of 311.41 g/mol, XLogP of 3.82, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)urea is sourced from PubChem (CID 163184715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).