N-[(4-cyanophenyl)carbamothioyl]octanamide

C16H21N3OS — CID 4958873

IUPACN-[(4-cyanophenyl)carbamothioyl]octanamide
SMILESCCCCCCCC(=O)NC(=S)Nc1ccc(C#N)cc1
InChIInChI=1S/C16H21N3OS/c1-2-3-4-5-6-7-15(20)19-16(21)18-14-10-8-13(12-17)9-11-14/h8-11H,2-7H2,1H3,(H2,18,19,20,21)
InChIKeyGKSPLXCODMNIMX-UHFFFAOYSA-N
MW303.43 g/mol
LogP3.73
Rot. Bonds7

About N-[(4-cyanophenyl)carbamothioyl]octanamide

N-[(4-cyanophenyl)carbamothioyl]octanamide (PubChem CID 4958873) has the molecular formula C16H21N3OS and a molecular weight of 303.43 g/mol. Its IUPAC name is N-[(4-cyanophenyl)carbamothioyl]octanamide.

Molecular Properties

Compound NameN-[(4-cyanophenyl)carbamothioyl]octanamide
PubChem CID4958873
Molecular FormulaC16H21N3OS
Molecular Weight303.43 g/mol
Exact Mass303.14
IUPAC NameN-[(4-cyanophenyl)carbamothioyl]octanamide
SMILESCCCCCCCC(=O)NC(=S)Nc1ccc(C#N)cc1
InChIInChI=1S/C16H21N3OS/c1-2-3-4-5-6-7-15(20)19-16(21)18-14-10-8-13(12-17)9-11-14/h8-11H,2-7H2,1H3,(H2,18,19,20,21)
InChIKeyGKSPLXCODMNIMX-UHFFFAOYSA-N
XLogP3.73
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.43
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-cyanophenyl)carbamothioyl]hexanamide
CID 4954024
N-[[4-(propanoylamino)phenyl]carbamothioyl]tetradecanamide
CID 54791172
N-(4-cyanophenyl)pentanamide
CID 2162994
N-[(4-bromophenyl)carbamothioyl]heptanamide
CID 54789223
N-[(4-bromophenyl)carbamothioyl]tetradecanamide
CID 54791999
N-[(4-bromophenyl)carbamothioyl]decanamide
CID 4599509
N-[(4-fluorophenyl)carbamothioyl]tetradecanamide
CID 54792031
N-[(4-chlorophenyl)carbamothioyl]octanamide
CID 4958861
N-[(4-chlorophenyl)carbamothioyl]heptanamide
CID 54789157
N-[(4-ethoxyphenyl)carbamothioyl]tetradecanamide
CID 54791972
N-[(4-acetylphenyl)carbamothioyl]tetradecanamide
CID 54791973
N-[(4-acetamidophenyl)carbamothioyl]pentanamide
CID 4925620

Frequently Asked Questions

What is the IUPAC name of N-[(4-cyanophenyl)carbamothioyl]octanamide?
The IUPAC name of N-[(4-cyanophenyl)carbamothioyl]octanamide (CID 4958873) is N-[(4-cyanophenyl)carbamothioyl]octanamide.
What is the SMILES notation for N-[(4-cyanophenyl)carbamothioyl]octanamide?
The canonical SMILES for N-[(4-cyanophenyl)carbamothioyl]octanamide is CCCCCCCC(=O)NC(=S)Nc1ccc(C#N)cc1.
What is the InChIKey of N-[(4-cyanophenyl)carbamothioyl]octanamide?
The InChIKey is GKSPLXCODMNIMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3OS/c1-2-3-4-5-6-7-15(20)19-16(21)18-14-10-8-13(12-17)9-11-14/h8-11H,2-7H2,1H3,(H2,18,19,20,21).
What are the key properties of N-[(4-cyanophenyl)carbamothioyl]octanamide?
N-[(4-cyanophenyl)carbamothioyl]octanamide has a molecular weight of 303.43 g/mol, XLogP of 3.73, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-cyanophenyl)carbamothioyl]octanamide is sourced from PubChem (CID 4958873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).