2-chloro-N-[(3-ethoxy-4-phenylphenyl)carbamothioyl]benzamide

C22H19ClN2O2S — CID 134110313

IUPAC2-chloro-N-[(3-ethoxy-4-phenylphenyl)carbamothioyl]benzamide
SMILESCCOc1cc(NC(=S)NC(=O)c2ccccc2Cl)ccc1-c1ccccc1
InChIInChI=1S/C22H19ClN2O2S/c1-2-27-20-14-16(12-13-17(20)15-8-4-3-5-9-15)24-22(28)25-21(26)18-10-6-7-11-19(18)23/h3-14H,2H2,1H3,(H2,24,25,26,28)
InChIKeyCAKQNEIYAKJEJL-UHFFFAOYSA-N
MW410.93 g/mol
LogP5.53
Rot. Bonds5

About 2-chloro-N-[(3-ethoxy-4-phenylphenyl)carbamothioyl]benzamide

2-chloro-N-[(3-ethoxy-4-phenylphenyl)carbamothioyl]benzamide (PubChem CID 134110313) has the molecular formula C22H19ClN2O2S and a molecular weight of 410.93 g/mol. Its IUPAC name is 2-chloro-N-[(3-ethoxy-4-phenylphenyl)carbamothioyl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[(3-ethoxy-4-phenylphenyl)carbamothioyl]benzamide
PubChem CID134110313
Molecular FormulaC22H19ClN2O2S
Molecular Weight410.93 g/mol
Exact Mass410.09
IUPAC Name2-chloro-N-[(3-ethoxy-4-phenylphenyl)carbamothioyl]benzamide
SMILESCCOc1cc(NC(=S)NC(=O)c2ccccc2Cl)ccc1-c1ccccc1
InChIInChI=1S/C22H19ClN2O2S/c1-2-27-20-14-16(12-13-17(20)15-8-4-3-5-9-15)24-22(28)25-21(26)18-10-6-7-11-19(18)23/h3-14H,2H2,1H3,(H2,24,25,26,28)
InChIKeyCAKQNEIYAKJEJL-UHFFFAOYSA-N
XLogP5.53
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.93
LogP ≤ 55.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-N-[2-methoxy-4-[(4-phenylbenzoyl)carbamothioylamino]phenyl]benzamide
CID 17115563
2-chloro-N-[[3-methoxy-4-(pentanoylamino)phenyl]carbamothioyl]benzamide
CID 21215486
N-[(4-anilinophenyl)carbamothioyl]-2-ethoxybenzamide
CID 4926669
2,5-dichloro-N-[[4-[(2-chlorobenzoyl)amino]-3-methoxyphenyl]carbamothioyl]benzamide
CID 17115543
2-chloro-N-[(4-propoxyphenyl)carbamothioyl]benzamide
CID 4943184
N-[(3-benzamidophenyl)carbamothioyl]-2-ethoxybenzamide
CID 17235160
2-chloro-N-[[3-(propanoylamino)phenyl]carbamothioyl]benzamide
CID 1227605
2-ethoxy-N-[(4-iodophenyl)carbamothioyl]benzamide
CID 4926674
2,4-dichloro-N-[(2-ethoxyphenyl)carbamothioyl]benzamide
CID 1226903
2,4-dichloro-N-[(4-ethoxyphenyl)carbamothioyl]benzamide
CID 1340247
2-chloro-N-[(3-chloro-4-phenylphenyl)carbamoyl]benzamide
CID 134092649
N-[4-[(2-ethoxybenzoyl)carbamothioylamino]phenyl]-2-methylbenzamide
CID 17251773

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(3-ethoxy-4-phenylphenyl)carbamothioyl]benzamide?
The IUPAC name of 2-chloro-N-[(3-ethoxy-4-phenylphenyl)carbamothioyl]benzamide (CID 134110313) is 2-chloro-N-[(3-ethoxy-4-phenylphenyl)carbamothioyl]benzamide.
What is the SMILES notation for 2-chloro-N-[(3-ethoxy-4-phenylphenyl)carbamothioyl]benzamide?
The canonical SMILES for 2-chloro-N-[(3-ethoxy-4-phenylphenyl)carbamothioyl]benzamide is CCOc1cc(NC(=S)NC(=O)c2ccccc2Cl)ccc1-c1ccccc1.
What is the InChIKey of 2-chloro-N-[(3-ethoxy-4-phenylphenyl)carbamothioyl]benzamide?
The InChIKey is CAKQNEIYAKJEJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN2O2S/c1-2-27-20-14-16(12-13-17(20)15-8-4-3-5-9-15)24-22(28)25-21(26)18-10-6-7-11-19(18)23/h3-14H,2H2,1H3,(H2,24,25,26,28).
What are the key properties of 2-chloro-N-[(3-ethoxy-4-phenylphenyl)carbamothioyl]benzamide?
2-chloro-N-[(3-ethoxy-4-phenylphenyl)carbamothioyl]benzamide has a molecular weight of 410.93 g/mol, XLogP of 5.53, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(3-ethoxy-4-phenylphenyl)carbamothioyl]benzamide is sourced from PubChem (CID 134110313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).