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

C16H14FN3S2 — CID 681187

IUPAC1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(4-fluorophenyl)thiourea
SMILESN#Cc1c(NC(=S)Nc2ccc(F)cc2)sc2c1CCCC2
InChIInChI=1S/C16H14FN3S2/c17-10-5-7-11(8-6-10)19-16(21)20-15-13(9-18)12-3-1-2-4-14(12)22-15/h5-8H,1-4H2,(H2,19,20,21)
InChIKeyADTKPZZATFKLRW-UHFFFAOYSA-N
MW331.44 g/mol
LogP4.45
Rot. Bonds2

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

1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(4-fluorophenyl)thiourea (PubChem CID 681187) has the molecular formula C16H14FN3S2 and a molecular weight of 331.44 g/mol. Its IUPAC name is 1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(4-fluorophenyl)thiourea.

Molecular Properties

Compound Name1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(4-fluorophenyl)thiourea
PubChem CID681187
Molecular FormulaC16H14FN3S2
Molecular Weight331.44 g/mol
Exact Mass331.06
IUPAC Name1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(4-fluorophenyl)thiourea
SMILESN#Cc1c(NC(=S)Nc2ccc(F)cc2)sc2c1CCCC2
InChIInChI=1S/C16H14FN3S2/c17-10-5-7-11(8-6-10)19-16(21)20-15-13(9-18)12-3-1-2-4-14(12)22-15/h5-8H,1-4H2,(H2,19,20,21)
InChIKeyADTKPZZATFKLRW-UHFFFAOYSA-N
XLogP4.45
TPSA47.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(4-fluorophenyl)thiourea 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-(4-fluorophenyl)thiourea?
The IUPAC name of 1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(4-fluorophenyl)thiourea (CID 681187) is 1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(4-fluorophenyl)thiourea.
What is the SMILES notation for 1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(4-fluorophenyl)thiourea?
The canonical SMILES for 1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(4-fluorophenyl)thiourea is N#Cc1c(NC(=S)Nc2ccc(F)cc2)sc2c1CCCC2.
What is the InChIKey of 1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(4-fluorophenyl)thiourea?
The InChIKey is ADTKPZZATFKLRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FN3S2/c17-10-5-7-11(8-6-10)19-16(21)20-15-13(9-18)12-3-1-2-4-14(12)22-15/h5-8H,1-4H2,(H2,19,20,21).
What are the key properties of 1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(4-fluorophenyl)thiourea?
1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(4-fluorophenyl)thiourea has a molecular weight of 331.44 g/mol, XLogP of 4.45, 2 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-(4-fluorophenyl)thiourea is sourced from PubChem (CID 681187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).