2-[(2-ethoxybenzoyl)carbamothioylamino]-N-prop-2-enylbenzamide

C20H21N3O3S — CID 4926903

IUPAC2-[(2-ethoxybenzoyl)carbamothioylamino]-N-prop-2-enylbenzamide
SMILESC=CCNC(=O)c1ccccc1NC(=S)NC(=O)c1ccccc1OCC
InChIInChI=1S/C20H21N3O3S/c1-3-13-21-18(24)14-9-5-7-11-16(14)22-20(27)23-19(25)15-10-6-8-12-17(15)26-4-2/h3,5-12H,1,4,13H2,2H3,(H,21,24)(H2,22,23,25,27)
InChIKeyZOISTLPHHKTDTR-UHFFFAOYSA-N
MW383.47 g/mol
LogP3.13
Rot. Bonds7

About 2-[(2-ethoxybenzoyl)carbamothioylamino]-N-prop-2-enylbenzamide

2-[(2-ethoxybenzoyl)carbamothioylamino]-N-prop-2-enylbenzamide (PubChem CID 4926903) has the molecular formula C20H21N3O3S and a molecular weight of 383.47 g/mol. Its IUPAC name is 2-[(2-ethoxybenzoyl)carbamothioylamino]-N-prop-2-enylbenzamide.

Molecular Properties

Compound Name2-[(2-ethoxybenzoyl)carbamothioylamino]-N-prop-2-enylbenzamide
PubChem CID4926903
Molecular FormulaC20H21N3O3S
Molecular Weight383.47 g/mol
Exact Mass383.13
IUPAC Name2-[(2-ethoxybenzoyl)carbamothioylamino]-N-prop-2-enylbenzamide
SMILESC=CCNC(=O)c1ccccc1NC(=S)NC(=O)c1ccccc1OCC
InChIInChI=1S/C20H21N3O3S/c1-3-13-21-18(24)14-9-5-7-11-16(14)22-20(27)23-19(25)15-10-6-8-12-17(15)26-4-2/h3,5-12H,1,4,13H2,2H3,(H,21,24)(H2,22,23,25,27)
InChIKeyZOISTLPHHKTDTR-UHFFFAOYSA-N
XLogP3.13
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 53.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-tert-butyl-2-[(2-ethoxybenzoyl)carbamothioylamino]benzamide
CID 4926914
2-[(2-iodobenzoyl)carbamothioylamino]-N-prop-2-enylbenzamide
CID 4932651
2-(ethylcarbamothioylamino)-N-prop-2-enylbenzamide
CID 4932772
2-(octanoylcarbamothioylamino)-N-prop-2-enylbenzamide
CID 4958966
N-[(4-anilinophenyl)carbamothioyl]-2-ethoxybenzamide
CID 4926669
2-ethoxy-N-[[2-(2-phenoxyethoxy)phenyl]carbamothioyl]benzamide
CID 17131059
N-[[2-(azepane-1-carbonyl)phenyl]carbamothioyl]-2-ethoxybenzamide
CID 4926917
N-ethyl-2-[(2-propan-2-yloxybenzoyl)carbamothioylamino]benzamide
CID 17045912
N-[4-[(2-ethoxybenzoyl)carbamothioylamino]phenyl]-2-methylbenzamide
CID 17251773
N-benzyl-2-[[2-(2-ethoxyethoxy)benzoyl]carbamothioylamino]benzamide
CID 17123042
N-[(2-ethoxyphenyl)carbamothioyl]-2-(3-methylbutoxy)benzamide
CID 4944555
2-ethoxy-N-[(4-iodophenyl)carbamothioyl]benzamide
CID 4926674

Frequently Asked Questions

What is the IUPAC name of 2-[(2-ethoxybenzoyl)carbamothioylamino]-N-prop-2-enylbenzamide?
The IUPAC name of 2-[(2-ethoxybenzoyl)carbamothioylamino]-N-prop-2-enylbenzamide (CID 4926903) is 2-[(2-ethoxybenzoyl)carbamothioylamino]-N-prop-2-enylbenzamide.
What is the SMILES notation for 2-[(2-ethoxybenzoyl)carbamothioylamino]-N-prop-2-enylbenzamide?
The canonical SMILES for 2-[(2-ethoxybenzoyl)carbamothioylamino]-N-prop-2-enylbenzamide is C=CCNC(=O)c1ccccc1NC(=S)NC(=O)c1ccccc1OCC.
What is the InChIKey of 2-[(2-ethoxybenzoyl)carbamothioylamino]-N-prop-2-enylbenzamide?
The InChIKey is ZOISTLPHHKTDTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O3S/c1-3-13-21-18(24)14-9-5-7-11-16(14)22-20(27)23-19(25)15-10-6-8-12-17(15)26-4-2/h3,5-12H,1,4,13H2,2H3,(H,21,24)(H2,22,23,25,27).
What are the key properties of 2-[(2-ethoxybenzoyl)carbamothioylamino]-N-prop-2-enylbenzamide?
2-[(2-ethoxybenzoyl)carbamothioylamino]-N-prop-2-enylbenzamide has a molecular weight of 383.47 g/mol, XLogP of 3.13, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-ethoxybenzoyl)carbamothioylamino]-N-prop-2-enylbenzamide is sourced from PubChem (CID 4926903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).