(E)-N-[(3-ethoxypropanoylamino)carbamothioyl]-3-phenylprop-2-enamide

C15H19N3O3S — CID 17357991

IUPAC(E)-N-[(3-ethoxypropanoylamino)carbamothioyl]-3-phenylprop-2-enamide
SMILESCCOCCC(=O)NNC(=S)NC(=O)/C=C/c1ccccc1
InChIInChI=1S/C15H19N3O3S/c1-2-21-11-10-14(20)17-18-15(22)16-13(19)9-8-12-6-4-3-5-7-12/h3-9H,2,10-11H2,1H3,(H,17,20)(H2,16,18,19,22)/b9-8+
InChIKeyDGOZQMFOALFYSH-CMDGGOBGSA-N
MW321.40 g/mol
LogP1.15
Rot. Bonds6

About (E)-N-[(3-ethoxypropanoylamino)carbamothioyl]-3-phenylprop-2-enamide

(E)-N-[(3-ethoxypropanoylamino)carbamothioyl]-3-phenylprop-2-enamide (PubChem CID 17357991) has the molecular formula C15H19N3O3S and a molecular weight of 321.40 g/mol. Its IUPAC name is (E)-N-[(3-ethoxypropanoylamino)carbamothioyl]-3-phenylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(3-ethoxypropanoylamino)carbamothioyl]-3-phenylprop-2-enamide
PubChem CID17357991
Molecular FormulaC15H19N3O3S
Molecular Weight321.40 g/mol
Exact Mass321.11
IUPAC Name(E)-N-[(3-ethoxypropanoylamino)carbamothioyl]-3-phenylprop-2-enamide
SMILESCCOCCC(=O)NNC(=S)NC(=O)/C=C/c1ccccc1
InChIInChI=1S/C15H19N3O3S/c1-2-21-11-10-14(20)17-18-15(22)16-13(19)9-8-12-6-4-3-5-7-12/h3-9H,2,10-11H2,1H3,(H,17,20)(H2,16,18,19,22)/b9-8+
InChIKeyDGOZQMFOALFYSH-CMDGGOBGSA-N
XLogP1.15
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.40
LogP ≤ 51.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-ethoxy-N'-[(E)-3-phenylprop-2-enoyl]propanehydrazide
CID 17357847
N-[(3-ethoxypropanoylamino)carbamothioyl]-2-phenylacetamide
CID 17358006
N-[[[2-(3,5-dimethylphenoxy)acetyl]amino]carbamothioyl]-3-phenylprop-2-enamide
CID 4034087
(E)-N-[[4-(2,4-dichlorophenoxy)butanoylamino]carbamothioyl]-3-phenylprop-2-enamide
CID 6122835
3-(4-fluorophenyl)-N-[(3-phenylpropanoylamino)carbamothioyl]prop-2-enamide
CID 3474570
(E)-3-(4-ethoxyphenyl)-N-[[[2-(2-methoxyphenoxy)acetyl]amino]carbamothioyl]prop-2-enamide
CID 17227664
(E)-N-[[3-(2-ethoxyethoxy)phenyl]carbamothioyl]-3-phenylprop-2-enamide
CID 19628831
1-ethyl-3-[[(E)-3-phenylprop-2-enoyl]amino]thiourea
CID 6247630
(E)-3-(4-ethoxyphenyl)-N-[[(2-naphthalen-1-yloxyacetyl)amino]carbamothioyl]prop-2-enamide
CID 17227671
N-[(3-ethoxypropanoylamino)carbamothioyl]-3-(2-phenoxyethoxy)benzamide
CID 17358062
N-benzyl-4-[2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]carbamothioyl]hydrazinyl]-4-oxobutanamide
CID 17195877
O-methyl N-(3-phenylprop-2-enoyl)carbamothioate
CID 2826352

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(3-ethoxypropanoylamino)carbamothioyl]-3-phenylprop-2-enamide?
The IUPAC name of (E)-N-[(3-ethoxypropanoylamino)carbamothioyl]-3-phenylprop-2-enamide (CID 17357991) is (E)-N-[(3-ethoxypropanoylamino)carbamothioyl]-3-phenylprop-2-enamide.
What is the SMILES notation for (E)-N-[(3-ethoxypropanoylamino)carbamothioyl]-3-phenylprop-2-enamide?
The canonical SMILES for (E)-N-[(3-ethoxypropanoylamino)carbamothioyl]-3-phenylprop-2-enamide is CCOCCC(=O)NNC(=S)NC(=O)/C=C/c1ccccc1.
What is the InChIKey of (E)-N-[(3-ethoxypropanoylamino)carbamothioyl]-3-phenylprop-2-enamide?
The InChIKey is DGOZQMFOALFYSH-CMDGGOBGSA-N. The full InChI is InChI=1S/C15H19N3O3S/c1-2-21-11-10-14(20)17-18-15(22)16-13(19)9-8-12-6-4-3-5-7-12/h3-9H,2,10-11H2,1H3,(H,17,20)(H2,16,18,19,22)/b9-8+.
What are the key properties of (E)-N-[(3-ethoxypropanoylamino)carbamothioyl]-3-phenylprop-2-enamide?
(E)-N-[(3-ethoxypropanoylamino)carbamothioyl]-3-phenylprop-2-enamide has a molecular weight of 321.40 g/mol, XLogP of 1.15, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(3-ethoxypropanoylamino)carbamothioyl]-3-phenylprop-2-enamide is sourced from PubChem (CID 17357991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).