ethyl 2-(1,2-benzoxazol-3-ylcarbamothioylamino)propanoate

C13H15N3O3S — CID 15983624

IUPACethyl 2-(1,2-benzoxazol-3-ylcarbamothioylamino)propanoate
SMILESCCOC(=O)C(C)NC(=S)Nc1noc2ccccc12
InChIInChI=1S/C13H15N3O3S/c1-3-18-12(17)8(2)14-13(20)15-11-9-6-4-5-7-10(9)19-16-11/h4-8H,3H2,1-2H3,(H2,14,15,16,20)
InChIKeyVZFMLPWMRLEHIE-UHFFFAOYSA-N
MW293.35 g/mol
LogP2.07
Rot. Bonds4

About ethyl 2-(1,2-benzoxazol-3-ylcarbamothioylamino)propanoate

ethyl 2-(1,2-benzoxazol-3-ylcarbamothioylamino)propanoate (PubChem CID 15983624) has the molecular formula C13H15N3O3S and a molecular weight of 293.35 g/mol. Its IUPAC name is ethyl 2-(1,2-benzoxazol-3-ylcarbamothioylamino)propanoate.

Molecular Properties

Compound Nameethyl 2-(1,2-benzoxazol-3-ylcarbamothioylamino)propanoate
PubChem CID15983624
Molecular FormulaC13H15N3O3S
Molecular Weight293.35 g/mol
Exact Mass293.08
IUPAC Nameethyl 2-(1,2-benzoxazol-3-ylcarbamothioylamino)propanoate
SMILESCCOC(=O)C(C)NC(=S)Nc1noc2ccccc12
InChIInChI=1S/C13H15N3O3S/c1-3-18-12(17)8(2)14-13(20)15-11-9-6-4-5-7-10(9)19-16-11/h4-8H,3H2,1-2H3,(H2,14,15,16,20)
InChIKeyVZFMLPWMRLEHIE-UHFFFAOYSA-N
XLogP2.07
TPSA76.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.35
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(1,2-benzoxazol-3-yl)-3-propan-2-ylthiourea
CID 15983877
2-(1,2-benzoxazol-3-ylamino)propanoic acid
CID 69119449
1-(1,2-benzoxazol-3-yl)-3-(4-ethoxyphenyl)sulfanylurea
CID 87436055
2-[(4-fluoro-1,2-benzoxazol-3-yl)carbamothioylamino]propanoic acid
CID 87541794
ethyl 2-(1,2-benzoxazol-3-yl)-2-cyanoacetate
CID 14112855
2-(1,2-benzoxazol-3-ylamino)-2-methylpentanoic acid
CID 114265510
1-(1,2-benzoxazol-3-yl)-3-(2-methylphenyl)sulfanylurea
CID 87435497
ethyl 2-(1,2-benzoxazol-3-ylcarbamoyl)-2-azabicyclo[2.2.1]heptane-3-carboxylate
CID 23599383
2-(1,2-benzoxazol-3-yl)-N-propan-2-ylacetamide
CID 15167155
1-(5-methyl-1,2-benzoxazol-3-yl)-3-(2-propan-2-ylphenyl)thiourea
CID 87436027
ethyl 2-[(4-fluorobenzoyl)carbamothioylamino]propanoate
CID 19166851
2-(1,2-benzoxazol-3-ylamino)-2,3-dimethylbutanamide
CID 112738273

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(1,2-benzoxazol-3-ylcarbamothioylamino)propanoate?
The IUPAC name of ethyl 2-(1,2-benzoxazol-3-ylcarbamothioylamino)propanoate (CID 15983624) is ethyl 2-(1,2-benzoxazol-3-ylcarbamothioylamino)propanoate.
What is the SMILES notation for ethyl 2-(1,2-benzoxazol-3-ylcarbamothioylamino)propanoate?
The canonical SMILES for ethyl 2-(1,2-benzoxazol-3-ylcarbamothioylamino)propanoate is CCOC(=O)C(C)NC(=S)Nc1noc2ccccc12.
What is the InChIKey of ethyl 2-(1,2-benzoxazol-3-ylcarbamothioylamino)propanoate?
The InChIKey is VZFMLPWMRLEHIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O3S/c1-3-18-12(17)8(2)14-13(20)15-11-9-6-4-5-7-10(9)19-16-11/h4-8H,3H2,1-2H3,(H2,14,15,16,20).
What are the key properties of ethyl 2-(1,2-benzoxazol-3-ylcarbamothioylamino)propanoate?
ethyl 2-(1,2-benzoxazol-3-ylcarbamothioylamino)propanoate has a molecular weight of 293.35 g/mol, XLogP of 2.07, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(1,2-benzoxazol-3-ylcarbamothioylamino)propanoate is sourced from PubChem (CID 15983624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).