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

C22H17N3OS2 — CID 4955468

IUPACN-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)carbamothioyl]-4-phenylbenzamide
SMILESN#Cc1c(NC(=S)NC(=O)c2ccc(-c3ccccc3)cc2)sc2c1CCC2
InChIInChI=1S/C22H17N3OS2/c23-13-18-17-7-4-8-19(17)28-21(18)25-22(27)24-20(26)16-11-9-15(10-12-16)14-5-2-1-3-6-14/h1-3,5-6,9-12H,4,7-8H2,(H2,24,25,26,27)
InChIKeyOITGEVURUHCTDR-UHFFFAOYSA-N
MW403.53 g/mol
LogP4.90
Rot. Bonds3

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

N-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)carbamothioyl]-4-phenylbenzamide (PubChem CID 4955468) has the molecular formula C22H17N3OS2 and a molecular weight of 403.53 g/mol. Its IUPAC name is N-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)carbamothioyl]-4-phenylbenzamide.

Molecular Properties

Compound NameN-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)carbamothioyl]-4-phenylbenzamide
PubChem CID4955468
Molecular FormulaC22H17N3OS2
Molecular Weight403.53 g/mol
Exact Mass403.08
IUPAC NameN-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)carbamothioyl]-4-phenylbenzamide
SMILESN#Cc1c(NC(=S)NC(=O)c2ccc(-c3ccccc3)cc2)sc2c1CCC2
InChIInChI=1S/C22H17N3OS2/c23-13-18-17-7-4-8-19(17)28-21(18)25-22(27)24-20(26)16-11-9-15(10-12-16)14-5-2-1-3-6-14/h1-3,5-6,9-12H,4,7-8H2,(H2,24,25,26,27)
InChIKeyOITGEVURUHCTDR-UHFFFAOYSA-N
XLogP4.90
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.53
LogP ≤ 54.90
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

4-bromo-N-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)carbamothioyl]benzamide
CID 54791460
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
N-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioyl]-2-methoxybenzamide
CID 4778900
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
N-[[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamothioyl]benzamide
CID 40551403
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]cyclopentanecarboxamide
CID 2222044
N-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)carbamothioyl]-1-methylpyrazole-3-carboxamide
CID 1105452
N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-4-methyl-2-phenyl-1,3-thiazole-5-carboxamide
CID 9124185

Frequently Asked Questions

What is the IUPAC name of N-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)carbamothioyl]-4-phenylbenzamide?
The IUPAC name of N-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)carbamothioyl]-4-phenylbenzamide (CID 4955468) is N-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)carbamothioyl]-4-phenylbenzamide.
What is the SMILES notation for N-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)carbamothioyl]-4-phenylbenzamide?
The canonical SMILES for N-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)carbamothioyl]-4-phenylbenzamide is N#Cc1c(NC(=S)NC(=O)c2ccc(-c3ccccc3)cc2)sc2c1CCC2.
What is the InChIKey of N-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)carbamothioyl]-4-phenylbenzamide?
The InChIKey is OITGEVURUHCTDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N3OS2/c23-13-18-17-7-4-8-19(17)28-21(18)25-22(27)24-20(26)16-11-9-15(10-12-16)14-5-2-1-3-6-14/h1-3,5-6,9-12H,4,7-8H2,(H2,24,25,26,27).
What are the key properties of N-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)carbamothioyl]-4-phenylbenzamide?
N-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)carbamothioyl]-4-phenylbenzamide has a molecular weight of 403.53 g/mol, XLogP of 4.90, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)carbamothioyl]-4-phenylbenzamide is sourced from PubChem (CID 4955468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).