propyl 3-imino-2-(phenoxycarbonylcarbamothioyl)butanoate

C15H18N2O4S — CID 21426804

IUPACpropyl 3-imino-2-(phenoxycarbonylcarbamothioyl)butanoate
SMILES[H]/N=C(\C)C(C(=O)OCCC)C(=S)NC(=O)Oc1ccccc1
InChIInChI=1S/C15H18N2O4S/c1-3-9-20-14(18)12(10(2)16)13(22)17-15(19)21-11-7-5-4-6-8-11/h4-8,12,16H,3,9H2,1-2H3,(H,17,19,22)/b16-10+
InChIKeyIXLZWMOHTLGUKR-MHWRWJLKSA-N
MW322.39 g/mol
LogP2.71
Rot. Bonds6

About propyl 3-imino-2-(phenoxycarbonylcarbamothioyl)butanoate

propyl 3-imino-2-(phenoxycarbonylcarbamothioyl)butanoate (PubChem CID 21426804) has the molecular formula C15H18N2O4S and a molecular weight of 322.39 g/mol. Its IUPAC name is propyl 3-imino-2-(phenoxycarbonylcarbamothioyl)butanoate.

Molecular Properties

Compound Namepropyl 3-imino-2-(phenoxycarbonylcarbamothioyl)butanoate
PubChem CID21426804
Molecular FormulaC15H18N2O4S
Molecular Weight322.39 g/mol
Exact Mass322.10
IUPAC Namepropyl 3-imino-2-(phenoxycarbonylcarbamothioyl)butanoate
SMILES[H]/N=C(\C)C(C(=O)OCCC)C(=S)NC(=O)Oc1ccccc1
InChIInChI=1S/C15H18N2O4S/c1-3-9-20-14(18)12(10(2)16)13(22)17-15(19)21-11-7-5-4-6-8-11/h4-8,12,16H,3,9H2,1-2H3,(H,17,19,22)/b16-10+
InChIKeyIXLZWMOHTLGUKR-MHWRWJLKSA-N
XLogP2.71
TPSA88.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.39
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of propyl 3-imino-2-(phenoxycarbonylcarbamothioyl)butanoate?
The IUPAC name of propyl 3-imino-2-(phenoxycarbonylcarbamothioyl)butanoate (CID 21426804) is propyl 3-imino-2-(phenoxycarbonylcarbamothioyl)butanoate.
What is the SMILES notation for propyl 3-imino-2-(phenoxycarbonylcarbamothioyl)butanoate?
The canonical SMILES for propyl 3-imino-2-(phenoxycarbonylcarbamothioyl)butanoate is [H]/N=C(\C)C(C(=O)OCCC)C(=S)NC(=O)Oc1ccccc1.
What is the InChIKey of propyl 3-imino-2-(phenoxycarbonylcarbamothioyl)butanoate?
The InChIKey is IXLZWMOHTLGUKR-MHWRWJLKSA-N. The full InChI is InChI=1S/C15H18N2O4S/c1-3-9-20-14(18)12(10(2)16)13(22)17-15(19)21-11-7-5-4-6-8-11/h4-8,12,16H,3,9H2,1-2H3,(H,17,19,22)/b16-10+.
What are the key properties of propyl 3-imino-2-(phenoxycarbonylcarbamothioyl)butanoate?
propyl 3-imino-2-(phenoxycarbonylcarbamothioyl)butanoate has a molecular weight of 322.39 g/mol, XLogP of 2.71, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 3-imino-2-(phenoxycarbonylcarbamothioyl)butanoate is sourced from PubChem (CID 21426804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).