4-bromo-N-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)carbamothioyl]benzamide

C16H12BrN3OS2 — CID 54791460

IUPAC4-bromo-N-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)carbamothioyl]benzamide
SMILESN#Cc1c(NC(=S)NC(=O)c2ccc(Br)cc2)sc2c1CCC2
InChIInChI=1S/C16H12BrN3OS2/c17-10-6-4-9(5-7-10)14(21)19-16(22)20-15-12(8-18)11-2-1-3-13(11)23-15/h4-7H,1-3H2,(H2,19,20,21,22)
InChIKeyGGOSGOVMGGJNNC-UHFFFAOYSA-N
MW406.33 g/mol
LogP4.00
Rot. Bonds2

About 4-bromo-N-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)carbamothioyl]benzamide

4-bromo-N-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)carbamothioyl]benzamide (PubChem CID 54791460) has the molecular formula C16H12BrN3OS2 and a molecular weight of 406.33 g/mol. Its IUPAC name is 4-bromo-N-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)carbamothioyl]benzamide.

Molecular Properties

Compound Name4-bromo-N-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)carbamothioyl]benzamide
PubChem CID54791460
Molecular FormulaC16H12BrN3OS2
Molecular Weight406.33 g/mol
Exact Mass404.96
IUPAC Name4-bromo-N-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)carbamothioyl]benzamide
SMILESN#Cc1c(NC(=S)NC(=O)c2ccc(Br)cc2)sc2c1CCC2
InChIInChI=1S/C16H12BrN3OS2/c17-10-6-4-9(5-7-10)14(21)19-16(22)20-15-12(8-18)11-2-1-3-13(11)23-15/h4-7H,1-3H2,(H2,19,20,21,22)
InChIKeyGGOSGOVMGGJNNC-UHFFFAOYSA-N
XLogP4.00
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.33
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)carbamothioyl]-4-phenylbenzamide
CID 4955468
N-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)carbamothioyl]-4-(dimethylsulfamoyl)benzamide
CID 2422538
N-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)carbamothioyl]-4-(2-methoxyethoxy)benzamide
CID 17353875
1-N,4-N-bis(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)benzene-1,4-dicarboxamide
CID 2452546
N-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioyl]-4-hexoxybenzamide
CID 4933944
4-amino-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)benzamide
CID 61116925
N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-4-methoxybenzamide
CID 775351
N-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioyl]-2-methoxybenzamide
CID 4778900
5-bromo-2-chloro-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)benzamide
CID 2415224
5-bromo-N-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioyl]-2-(3-methylbutoxy)benzamide
CID 17351003
N-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioyl]cyclopentanecarboxamide
CID 2222044
N-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)carbamothioyl]-1-methylpyrazole-3-carboxamide
CID 1105452

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)carbamothioyl]benzamide?
The IUPAC name of 4-bromo-N-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)carbamothioyl]benzamide (CID 54791460) is 4-bromo-N-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)carbamothioyl]benzamide.
What is the SMILES notation for 4-bromo-N-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)carbamothioyl]benzamide?
The canonical SMILES for 4-bromo-N-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)carbamothioyl]benzamide is N#Cc1c(NC(=S)NC(=O)c2ccc(Br)cc2)sc2c1CCC2.
What is the InChIKey of 4-bromo-N-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)carbamothioyl]benzamide?
The InChIKey is GGOSGOVMGGJNNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrN3OS2/c17-10-6-4-9(5-7-10)14(21)19-16(22)20-15-12(8-18)11-2-1-3-13(11)23-15/h4-7H,1-3H2,(H2,19,20,21,22).
What are the key properties of 4-bromo-N-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)carbamothioyl]benzamide?
4-bromo-N-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)carbamothioyl]benzamide has a molecular weight of 406.33 g/mol, XLogP of 4.00, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)carbamothioyl]benzamide is sourced from PubChem (CID 54791460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).