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

C16H13N3OS2 — CID 738894

IUPACN-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)carbamothioyl]benzamide
SMILESN#Cc1c(NC(=S)NC(=O)c2ccccc2)sc2c1CCC2
InChIInChI=1S/C16H13N3OS2/c17-9-12-11-7-4-8-13(11)22-15(12)19-16(21)18-14(20)10-5-2-1-3-6-10/h1-3,5-6H,4,7-8H2,(H2,18,19,20,21)
InChIKeyOMXAWDLXQJAZRU-UHFFFAOYSA-N
MW327.43 g/mol
LogP3.24
Rot. Bonds2

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

N-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)carbamothioyl]benzamide (PubChem CID 738894) has the molecular formula C16H13N3OS2 and a molecular weight of 327.43 g/mol. Its IUPAC name is N-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)carbamothioyl]benzamide.

Molecular Properties

Compound NameN-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)carbamothioyl]benzamide
PubChem CID738894
Molecular FormulaC16H13N3OS2
Molecular Weight327.43 g/mol
Exact Mass327.05
IUPAC NameN-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)carbamothioyl]benzamide
SMILESN#Cc1c(NC(=S)NC(=O)c2ccccc2)sc2c1CCC2
InChIInChI=1S/C16H13N3OS2/c17-9-12-11-7-4-8-13(11)22-15(12)19-16(21)18-14(20)10-5-2-1-3-6-10/h1-3,5-6H,4,7-8H2,(H2,18,19,20,21)
InChIKeyOMXAWDLXQJAZRU-UHFFFAOYSA-N
XLogP3.24
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.43
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)carbamothioyl]benzamide?
The IUPAC name of N-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)carbamothioyl]benzamide (CID 738894) is N-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)carbamothioyl]benzamide.
What is the SMILES notation for N-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)carbamothioyl]benzamide?
The canonical SMILES for N-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)carbamothioyl]benzamide is N#Cc1c(NC(=S)NC(=O)c2ccccc2)sc2c1CCC2.
What is the InChIKey of N-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)carbamothioyl]benzamide?
The InChIKey is OMXAWDLXQJAZRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3OS2/c17-9-12-11-7-4-8-13(11)22-15(12)19-16(21)18-14(20)10-5-2-1-3-6-10/h1-3,5-6H,4,7-8H2,(H2,18,19,20,21).
What are the key properties of N-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)carbamothioyl]benzamide?
N-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)carbamothioyl]benzamide has a molecular weight of 327.43 g/mol, XLogP of 3.24, 2 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]benzamide is sourced from PubChem (CID 738894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).