N-[(4-cyclopenta-2,4-dien-1-ylphenyl)carbamothioyl]benzamide

C19H16N2OS — CID 102194985

IUPACN-[(4-cyclopenta-2,4-dien-1-ylphenyl)carbamothioyl]benzamide
SMILESO=C(NC(=S)Nc1ccc(C2C=CC=C2)cc1)c1ccccc1
InChIInChI=1S/C19H16N2OS/c22-18(16-8-2-1-3-9-16)21-19(23)20-17-12-10-15(11-13-17)14-6-4-5-7-14/h1-14H,(H2,20,21,22,23)
InChIKeyREBKJFHVYHHLGZ-UHFFFAOYSA-N
MW320.42 g/mol
LogP4.02
Rot. Bonds3

About N-[(4-cyclopenta-2,4-dien-1-ylphenyl)carbamothioyl]benzamide

N-[(4-cyclopenta-2,4-dien-1-ylphenyl)carbamothioyl]benzamide (PubChem CID 102194985) has the molecular formula C19H16N2OS and a molecular weight of 320.42 g/mol. Its IUPAC name is N-[(4-cyclopenta-2,4-dien-1-ylphenyl)carbamothioyl]benzamide.

Molecular Properties

Compound NameN-[(4-cyclopenta-2,4-dien-1-ylphenyl)carbamothioyl]benzamide
PubChem CID102194985
Molecular FormulaC19H16N2OS
Molecular Weight320.42 g/mol
Exact Mass320.10
IUPAC NameN-[(4-cyclopenta-2,4-dien-1-ylphenyl)carbamothioyl]benzamide
SMILESO=C(NC(=S)Nc1ccc(C2C=CC=C2)cc1)c1ccccc1
InChIInChI=1S/C19H16N2OS/c22-18(16-8-2-1-3-9-16)21-19(23)20-17-12-10-15(11-13-17)14-6-4-5-7-14/h1-14H,(H2,20,21,22,23)
InChIKeyREBKJFHVYHHLGZ-UHFFFAOYSA-N
XLogP4.02
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.42
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[[4-(propanoylcarbamothioylamino)phenyl]carbamothioyl]benzamide
CID 1314274
N-[4-(benzoylcarbamothioylamino)phenyl]-4-tert-butylbenzamide
CID 1348500
4-bromo-N-[(4-cyclopenta-2,4-dien-1-ylphenyl)carbamoyl]benzamide
CID 122403886
N-[4-(phenylcarbamothioylamino)phenyl]benzamide
CID 17235348
N-[(4-aminophenyl)carbamothioyl]-4-phenylbenzamide
CID 91673982
N-[(4-piperidin-1-ylphenyl)carbamothioyl]benzamide
CID 732498
N-(benzoylcarbamothioyl)benzamide;ethene
CID 157078951
N-[(4-benzamidophenyl)carbamothioyl]-2-bromobenzamide
CID 978368
5-[4-(benzoylcarbamothioylamino)phenyl]furan-2-carboxylic acid
CID 91688386
3-(benzoylcarbamothioylamino)-N-(4-fluorophenyl)benzamide
CID 26159726
4-cyano-N-[(4-phenylphenyl)carbamothioyl]benzamide
CID 87471579
N-[(4-bromo-3-chlorophenyl)carbamothioyl]benzamide
CID 2731170

Frequently Asked Questions

What is the IUPAC name of N-[(4-cyclopenta-2,4-dien-1-ylphenyl)carbamothioyl]benzamide?
The IUPAC name of N-[(4-cyclopenta-2,4-dien-1-ylphenyl)carbamothioyl]benzamide (CID 102194985) is N-[(4-cyclopenta-2,4-dien-1-ylphenyl)carbamothioyl]benzamide.
What is the SMILES notation for N-[(4-cyclopenta-2,4-dien-1-ylphenyl)carbamothioyl]benzamide?
The canonical SMILES for N-[(4-cyclopenta-2,4-dien-1-ylphenyl)carbamothioyl]benzamide is O=C(NC(=S)Nc1ccc(C2C=CC=C2)cc1)c1ccccc1.
What is the InChIKey of N-[(4-cyclopenta-2,4-dien-1-ylphenyl)carbamothioyl]benzamide?
The InChIKey is REBKJFHVYHHLGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2OS/c22-18(16-8-2-1-3-9-16)21-19(23)20-17-12-10-15(11-13-17)14-6-4-5-7-14/h1-14H,(H2,20,21,22,23).
What are the key properties of N-[(4-cyclopenta-2,4-dien-1-ylphenyl)carbamothioyl]benzamide?
N-[(4-cyclopenta-2,4-dien-1-ylphenyl)carbamothioyl]benzamide has a molecular weight of 320.42 g/mol, XLogP of 4.02, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-cyclopenta-2,4-dien-1-ylphenyl)carbamothioyl]benzamide is sourced from PubChem (CID 102194985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).