N-(4-acetylphenyl)-N-carbamothioylbenzamide

C16H14N2O2S — CID 141254851

IUPACN-(4-acetylphenyl)-N-carbamothioylbenzamide
SMILESCC(=O)c1ccc(N(C(=O)c2ccccc2)C(N)=S)cc1
InChIInChI=1S/C16H14N2O2S/c1-11(19)12-7-9-14(10-8-12)18(16(17)21)15(20)13-5-3-2-4-6-13/h2-10H,1H3,(H2,17,21)
InChIKeyYLHURRVVJZPNLN-UHFFFAOYSA-N
MW298.37 g/mol
LogP2.78
Rot. Bonds3

About N-(4-acetylphenyl)-N-carbamothioylbenzamide

N-(4-acetylphenyl)-N-carbamothioylbenzamide (PubChem CID 141254851) has the molecular formula C16H14N2O2S and a molecular weight of 298.37 g/mol. Its IUPAC name is N-(4-acetylphenyl)-N-carbamothioylbenzamide.

Molecular Properties

Compound NameN-(4-acetylphenyl)-N-carbamothioylbenzamide
PubChem CID141254851
Molecular FormulaC16H14N2O2S
Molecular Weight298.37 g/mol
Exact Mass298.08
IUPAC NameN-(4-acetylphenyl)-N-carbamothioylbenzamide
SMILESCC(=O)c1ccc(N(C(=O)c2ccccc2)C(N)=S)cc1
InChIInChI=1S/C16H14N2O2S/c1-11(19)12-7-9-14(10-8-12)18(16(17)21)15(20)13-5-3-2-4-6-13/h2-10H,1H3,(H2,17,21)
InChIKeyYLHURRVVJZPNLN-UHFFFAOYSA-N
XLogP2.78
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.37
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-benzoyl-N-[4-(dibenzoylamino)phenyl]benzamide
CID 171577154
4-[acetyl(benzoyl)amino]benzoic acid
CID 138333706
1-(cyclotetradecaheptaenyl)ethanone
CID 90871438
lithium 1-phenylethanone
CID 22269591
iron;1-phenylethanone
CID 70488357
potassium 1-phenylethanone
CID 19980201
acetic acid;1-phenylethanone
CID 159392478
1-[4-[(E)-2-(4-acetylphenyl)-1,2-diphenylethenyl]phenyl]ethanone
CID 10669604
1-phenylethanone;hydrate;hydrochloride
CID 21258111
ethane;1-phenylethanone;propan-2-one
CID 91456675
CID 173404741
CID 173404741
ethane;molecular hydrogen;1-phenylethanone
CID 143067772

Frequently Asked Questions

What is the IUPAC name of N-(4-acetylphenyl)-N-carbamothioylbenzamide?
The IUPAC name of N-(4-acetylphenyl)-N-carbamothioylbenzamide (CID 141254851) is N-(4-acetylphenyl)-N-carbamothioylbenzamide.
What is the SMILES notation for N-(4-acetylphenyl)-N-carbamothioylbenzamide?
The canonical SMILES for N-(4-acetylphenyl)-N-carbamothioylbenzamide is CC(=O)c1ccc(N(C(=O)c2ccccc2)C(N)=S)cc1.
What is the InChIKey of N-(4-acetylphenyl)-N-carbamothioylbenzamide?
The InChIKey is YLHURRVVJZPNLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O2S/c1-11(19)12-7-9-14(10-8-12)18(16(17)21)15(20)13-5-3-2-4-6-13/h2-10H,1H3,(H2,17,21).
What are the key properties of N-(4-acetylphenyl)-N-carbamothioylbenzamide?
N-(4-acetylphenyl)-N-carbamothioylbenzamide has a molecular weight of 298.37 g/mol, XLogP of 2.78, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-acetylphenyl)-N-carbamothioylbenzamide is sourced from PubChem (CID 141254851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).