ethyl 3-[3-[(4-methanehydrazonoylphenyl)carbamothioylamino]propanoylamino]propanoate

C16H23N5O3S — CID 86747885

IUPACethyl 3-[3-[(4-methanehydrazonoylphenyl)carbamothioylamino]propanoylamino]propanoate
SMILESCCOC(=O)CCNC(=O)CCNC(=S)Nc1ccc(C=NN)cc1
InChIInChI=1S/C16H23N5O3S/c1-2-24-15(23)8-10-18-14(22)7-9-19-16(25)21-13-5-3-12(4-6-13)11-20-17/h3-6,11H,2,7-10,17H2,1H3,(H,18,22)(H2,19,21,25)
InChIKeyNQNIYNUBETZMJD-UHFFFAOYSA-N
MW365.46 g/mol
LogP0.73
Rot. Bonds9

About ethyl 3-[3-[(4-methanehydrazonoylphenyl)carbamothioylamino]propanoylamino]propanoate

ethyl 3-[3-[(4-methanehydrazonoylphenyl)carbamothioylamino]propanoylamino]propanoate (PubChem CID 86747885) has the molecular formula C16H23N5O3S and a molecular weight of 365.46 g/mol. Its IUPAC name is ethyl 3-[3-[(4-methanehydrazonoylphenyl)carbamothioylamino]propanoylamino]propanoate.

Molecular Properties

Compound Nameethyl 3-[3-[(4-methanehydrazonoylphenyl)carbamothioylamino]propanoylamino]propanoate
PubChem CID86747885
Molecular FormulaC16H23N5O3S
Molecular Weight365.46 g/mol
Exact Mass365.15
IUPAC Nameethyl 3-[3-[(4-methanehydrazonoylphenyl)carbamothioylamino]propanoylamino]propanoate
SMILESCCOC(=O)CCNC(=O)CCNC(=S)Nc1ccc(C=NN)cc1
InChIInChI=1S/C16H23N5O3S/c1-2-24-15(23)8-10-18-14(22)7-9-19-16(25)21-13-5-3-12(4-6-13)11-20-17/h3-6,11H,2,7-10,17H2,1H3,(H,18,22)(H2,19,21,25)
InChIKeyNQNIYNUBETZMJD-UHFFFAOYSA-N
XLogP0.73
TPSA117.84 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.46
LogP ≤ 50.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-[(4-methanehydrazonoylphenyl)carbamothioylamino]propanoylamino]propanoate?
The IUPAC name of ethyl 3-[3-[(4-methanehydrazonoylphenyl)carbamothioylamino]propanoylamino]propanoate (CID 86747885) is ethyl 3-[3-[(4-methanehydrazonoylphenyl)carbamothioylamino]propanoylamino]propanoate.
What is the SMILES notation for ethyl 3-[3-[(4-methanehydrazonoylphenyl)carbamothioylamino]propanoylamino]propanoate?
The canonical SMILES for ethyl 3-[3-[(4-methanehydrazonoylphenyl)carbamothioylamino]propanoylamino]propanoate is CCOC(=O)CCNC(=O)CCNC(=S)Nc1ccc(C=NN)cc1.
What is the InChIKey of ethyl 3-[3-[(4-methanehydrazonoylphenyl)carbamothioylamino]propanoylamino]propanoate?
The InChIKey is NQNIYNUBETZMJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N5O3S/c1-2-24-15(23)8-10-18-14(22)7-9-19-16(25)21-13-5-3-12(4-6-13)11-20-17/h3-6,11H,2,7-10,17H2,1H3,(H,18,22)(H2,19,21,25).
What are the key properties of ethyl 3-[3-[(4-methanehydrazonoylphenyl)carbamothioylamino]propanoylamino]propanoate?
ethyl 3-[3-[(4-methanehydrazonoylphenyl)carbamothioylamino]propanoylamino]propanoate has a molecular weight of 365.46 g/mol, XLogP of 0.73, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-[(4-methanehydrazonoylphenyl)carbamothioylamino]propanoylamino]propanoate is sourced from PubChem (CID 86747885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).