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

C10H10FN3OS — CID 155749156

IUPAC1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-fluorourea
SMILESN#Cc1c(NC(=O)NF)sc2c1CCCC2
InChIInChI=1S/C10H10FN3OS/c11-14-10(15)13-9-7(5-12)6-3-1-2-4-8(6)16-9/h1-4H2,(H2,13,14,15)
InChIKeyNBRKLVRFEJQYSA-UHFFFAOYSA-N
MW239.27 g/mol
LogP2.50
Rot. Bonds1

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

1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-fluorourea (PubChem CID 155749156) has the molecular formula C10H10FN3OS and a molecular weight of 239.27 g/mol. Its IUPAC name is 1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-fluorourea.

Molecular Properties

Compound Name1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-fluorourea
PubChem CID155749156
Molecular FormulaC10H10FN3OS
Molecular Weight239.27 g/mol
Exact Mass239.05
IUPAC Name1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-fluorourea
SMILESN#Cc1c(NC(=O)NF)sc2c1CCCC2
InChIInChI=1S/C10H10FN3OS/c11-14-10(15)13-9-7(5-12)6-3-1-2-4-8(6)16-9/h1-4H2,(H2,13,14,15)
InChIKeyNBRKLVRFEJQYSA-UHFFFAOYSA-N
XLogP2.50
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-halo', 'substructure': 'N/A'}

Analyze 1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-fluorourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-fluorourea?
The IUPAC name of 1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-fluorourea (CID 155749156) is 1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-fluorourea.
What is the SMILES notation for 1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-fluorourea?
The canonical SMILES for 1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-fluorourea is N#Cc1c(NC(=O)NF)sc2c1CCCC2.
What is the InChIKey of 1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-fluorourea?
The InChIKey is NBRKLVRFEJQYSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10FN3OS/c11-14-10(15)13-9-7(5-12)6-3-1-2-4-8(6)16-9/h1-4H2,(H2,13,14,15).
What are the key properties of 1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-fluorourea?
1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-fluorourea has a molecular weight of 239.27 g/mol, XLogP of 2.50, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-fluorourea is sourced from PubChem (CID 155749156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).