N-[(3-ethoxypropanoylamino)carbamothioyl]-2-phenylacetamide

C14H19N3O3S — CID 17358006

IUPACN-[(3-ethoxypropanoylamino)carbamothioyl]-2-phenylacetamide
SMILESCCOCCC(=O)NNC(=S)NC(=O)Cc1ccccc1
InChIInChI=1S/C14H19N3O3S/c1-2-20-9-8-12(18)16-17-14(21)15-13(19)10-11-6-4-3-5-7-11/h3-7H,2,8-10H2,1H3,(H,16,18)(H2,15,17,19,21)
InChIKeyNJSXYJCJDLKLEH-UHFFFAOYSA-N
MW309.39 g/mol
LogP0.68
Rot. Bonds6

About N-[(3-ethoxypropanoylamino)carbamothioyl]-2-phenylacetamide

N-[(3-ethoxypropanoylamino)carbamothioyl]-2-phenylacetamide (PubChem CID 17358006) has the molecular formula C14H19N3O3S and a molecular weight of 309.39 g/mol. Its IUPAC name is N-[(3-ethoxypropanoylamino)carbamothioyl]-2-phenylacetamide.

Molecular Properties

Compound NameN-[(3-ethoxypropanoylamino)carbamothioyl]-2-phenylacetamide
PubChem CID17358006
Molecular FormulaC14H19N3O3S
Molecular Weight309.39 g/mol
Exact Mass309.11
IUPAC NameN-[(3-ethoxypropanoylamino)carbamothioyl]-2-phenylacetamide
SMILESCCOCCC(=O)NNC(=S)NC(=O)Cc1ccccc1
InChIInChI=1S/C14H19N3O3S/c1-2-20-9-8-12(18)16-17-14(21)15-13(19)10-11-6-4-3-5-7-11/h3-7H,2,8-10H2,1H3,(H,16,18)(H2,15,17,19,21)
InChIKeyNJSXYJCJDLKLEH-UHFFFAOYSA-N
XLogP0.68
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 50.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze N-[(3-ethoxypropanoylamino)carbamothioyl]-2-phenylacetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-N-[(3-ethoxypropanoylamino)carbamothioyl]-3-phenylprop-2-enamide
CID 17357991
N-[(3-ethoxypropanoylamino)carbamothioyl]-3-(2-phenoxyethoxy)benzamide
CID 17358062
N-[(3-phenylpropanoylamino)carbamothioyl]pentanamide
CID 2301863
N-[(benzylcarbamothioylamino)carbamothioyl]-2-phenylacetamide
CID 14221149
N-(2-chlorophenyl)-4-oxo-4-[2-[(2-phenylacetyl)carbamothioyl]hydrazinyl]butanamide
CID 4505087
3-ethoxy-N-[(2R)-4-phenylbutan-2-yl]propanamide
CID 7372940
N-[[[2-(4-bromophenoxy)acetyl]amino]carbamothioyl]-2-phenylacetamide
CID 4505092
3-ethoxy-N'-[(E)-3-phenylprop-2-enoyl]propanehydrazide
CID 17357847
propyl 4-[[(4-anilino-4-oxobutanoyl)amino]carbamothioylamino]-4-oxobutanoate
CID 4933695
2-butoxy-N-[[(2-phenylacetyl)amino]carbamothioyl]benzamide
CID 4941755
N-[[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]-2-phenylacetamide
CID 3332977
N-(butan-2-ylcarbamothioyl)-2-phenylacetamide
CID 17137462

Frequently Asked Questions

What is the IUPAC name of N-[(3-ethoxypropanoylamino)carbamothioyl]-2-phenylacetamide?
The IUPAC name of N-[(3-ethoxypropanoylamino)carbamothioyl]-2-phenylacetamide (CID 17358006) is N-[(3-ethoxypropanoylamino)carbamothioyl]-2-phenylacetamide.
What is the SMILES notation for N-[(3-ethoxypropanoylamino)carbamothioyl]-2-phenylacetamide?
The canonical SMILES for N-[(3-ethoxypropanoylamino)carbamothioyl]-2-phenylacetamide is CCOCCC(=O)NNC(=S)NC(=O)Cc1ccccc1.
What is the InChIKey of N-[(3-ethoxypropanoylamino)carbamothioyl]-2-phenylacetamide?
The InChIKey is NJSXYJCJDLKLEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O3S/c1-2-20-9-8-12(18)16-17-14(21)15-13(19)10-11-6-4-3-5-7-11/h3-7H,2,8-10H2,1H3,(H,16,18)(H2,15,17,19,21).
What are the key properties of N-[(3-ethoxypropanoylamino)carbamothioyl]-2-phenylacetamide?
N-[(3-ethoxypropanoylamino)carbamothioyl]-2-phenylacetamide has a molecular weight of 309.39 g/mol, XLogP of 0.68, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-ethoxypropanoylamino)carbamothioyl]-2-phenylacetamide is sourced from PubChem (CID 17358006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).