N-(4-anilinophenyl)-2-(ethylcarbamothioylamino)benzamide

C22H22N4OS — CID 4942201

IUPACN-(4-anilinophenyl)-2-(ethylcarbamothioylamino)benzamide
SMILESCCNC(=S)Nc1ccccc1C(=O)Nc1ccc(Nc2ccccc2)cc1
InChIInChI=1S/C22H22N4OS/c1-2-23-22(28)26-20-11-7-6-10-19(20)21(27)25-18-14-12-17(13-15-18)24-16-8-4-3-5-9-16/h3-15,24H,2H2,1H3,(H,25,27)(H2,23,26,28)
InChIKeyGTJNYPZNLUXEGY-UHFFFAOYSA-N
MW390.51 g/mol
LogP4.99
Rot. Bonds6

About N-(4-anilinophenyl)-2-(ethylcarbamothioylamino)benzamide

N-(4-anilinophenyl)-2-(ethylcarbamothioylamino)benzamide (PubChem CID 4942201) has the molecular formula C22H22N4OS and a molecular weight of 390.51 g/mol. Its IUPAC name is N-(4-anilinophenyl)-2-(ethylcarbamothioylamino)benzamide.

Molecular Properties

Compound NameN-(4-anilinophenyl)-2-(ethylcarbamothioylamino)benzamide
PubChem CID4942201
Molecular FormulaC22H22N4OS
Molecular Weight390.51 g/mol
Exact Mass390.15
IUPAC NameN-(4-anilinophenyl)-2-(ethylcarbamothioylamino)benzamide
SMILESCCNC(=S)Nc1ccccc1C(=O)Nc1ccc(Nc2ccccc2)cc1
InChIInChI=1S/C22H22N4OS/c1-2-23-22(28)26-20-11-7-6-10-19(20)21(27)25-18-14-12-17(13-15-18)24-16-8-4-3-5-9-16/h3-15,24H,2H2,1H3,(H,25,27)(H2,23,26,28)
InChIKeyGTJNYPZNLUXEGY-UHFFFAOYSA-N
XLogP4.99
TPSA65.19 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.51
LogP ≤ 54.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[[2-[(4-anilinophenyl)carbamoyl]phenyl]carbamothioylamino]-4-oxobutanoate
CID 4942197
2-(ethylcarbamothioylamino)-N-prop-2-enylbenzamide
CID 4932772
N-(4-anilinophenyl)-2-[[2-(2-phenylethoxy)benzoyl]carbamothioylamino]benzamide
CID 19628505
N-(4-anilinophenyl)-2-[(2-iodobenzoyl)amino]benzamide
CID 4941925
N-(4-anilinophenyl)-2-[(4-heptoxybenzoyl)carbamothioylamino]benzamide
CID 4951003
N-(4-anilinophenyl)-2-[[4-(2-ethoxyethoxy)benzoyl]carbamothioylamino]benzamide
CID 17112990
N-(4-anilinophenyl)-2-[[2-(3-methylbutoxy)benzoyl]carbamothioylamino]benzamide
CID 4944648
N-(4-anilinophenyl)-2-[3-(4-fluorophenyl)prop-2-enoylcarbamothioylamino]benzamide
CID 4942159
2-(carbamothioylamino)-N-(4-ethylphenyl)benzamide
CID 169357769
N-(4-anilinophenyl)-2-[[2-(4-ethylphenoxy)acetyl]amino]benzamide
CID 4942027
2-(butanoylamino)-N-phenylbenzamide
CID 676008
N-phenyl-2-[[2-(phenylcarbamoyl)phenyl]carbamoylamino]benzamide
CID 139684594

Frequently Asked Questions

What is the IUPAC name of N-(4-anilinophenyl)-2-(ethylcarbamothioylamino)benzamide?
The IUPAC name of N-(4-anilinophenyl)-2-(ethylcarbamothioylamino)benzamide (CID 4942201) is N-(4-anilinophenyl)-2-(ethylcarbamothioylamino)benzamide.
What is the SMILES notation for N-(4-anilinophenyl)-2-(ethylcarbamothioylamino)benzamide?
The canonical SMILES for N-(4-anilinophenyl)-2-(ethylcarbamothioylamino)benzamide is CCNC(=S)Nc1ccccc1C(=O)Nc1ccc(Nc2ccccc2)cc1.
What is the InChIKey of N-(4-anilinophenyl)-2-(ethylcarbamothioylamino)benzamide?
The InChIKey is GTJNYPZNLUXEGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4OS/c1-2-23-22(28)26-20-11-7-6-10-19(20)21(27)25-18-14-12-17(13-15-18)24-16-8-4-3-5-9-16/h3-15,24H,2H2,1H3,(H,25,27)(H2,23,26,28).
What are the key properties of N-(4-anilinophenyl)-2-(ethylcarbamothioylamino)benzamide?
N-(4-anilinophenyl)-2-(ethylcarbamothioylamino)benzamide has a molecular weight of 390.51 g/mol, XLogP of 4.99, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-anilinophenyl)-2-(ethylcarbamothioylamino)benzamide is sourced from PubChem (CID 4942201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).