2-[(Z)-N-ethoxy-C-propylcarbonimidoyl]-5-(1-methylsulfanylcyclobutyl)cyclohexane-1,3-dione

C17H27NO3S — CID 19807679

IUPAC2-[(Z)-N-ethoxy-C-propylcarbonimidoyl]-5-(1-methylsulfanylcyclobutyl)cyclohexane-1,3-dione
SMILESCCC/C(=N/OCC)C1C(=O)CC(C2(SC)CCC2)CC1=O
InChIInChI=1S/C17H27NO3S/c1-4-7-13(18-21-5-2)16-14(19)10-12(11-15(16)20)17(22-3)8-6-9-17/h12,16H,4-11H2,1-3H3/b18-13-
InChIKeyTZNQUHKWTYRFTE-AQTBWJFISA-N
MW325.47 g/mol
LogP3.63
Rot. Bonds7

About 2-[(Z)-N-ethoxy-C-propylcarbonimidoyl]-5-(1-methylsulfanylcyclobutyl)cyclohexane-1,3-dione

2-[(Z)-N-ethoxy-C-propylcarbonimidoyl]-5-(1-methylsulfanylcyclobutyl)cyclohexane-1,3-dione (PubChem CID 19807679) has the molecular formula C17H27NO3S and a molecular weight of 325.47 g/mol. Its IUPAC name is 2-[(Z)-N-ethoxy-C-propylcarbonimidoyl]-5-(1-methylsulfanylcyclobutyl)cyclohexane-1,3-dione.

Molecular Properties

Compound Name2-[(Z)-N-ethoxy-C-propylcarbonimidoyl]-5-(1-methylsulfanylcyclobutyl)cyclohexane-1,3-dione
PubChem CID19807679
Molecular FormulaC17H27NO3S
Molecular Weight325.47 g/mol
Exact Mass325.17
IUPAC Name2-[(Z)-N-ethoxy-C-propylcarbonimidoyl]-5-(1-methylsulfanylcyclobutyl)cyclohexane-1,3-dione
SMILESCCC/C(=N/OCC)C1C(=O)CC(C2(SC)CCC2)CC1=O
InChIInChI=1S/C17H27NO3S/c1-4-7-13(18-21-5-2)16-14(19)10-12(11-15(16)20)17(22-3)8-6-9-17/h12,16H,4-11H2,1-3H3/b18-13-
InChIKeyTZNQUHKWTYRFTE-AQTBWJFISA-N
XLogP3.63
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.47
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-N-ethoxy-C-propylcarbonimidoyl]-5-(1-methylsulfanylcyclobutyl)cyclohexane-1,3-dione?
The IUPAC name of 2-[(Z)-N-ethoxy-C-propylcarbonimidoyl]-5-(1-methylsulfanylcyclobutyl)cyclohexane-1,3-dione (CID 19807679) is 2-[(Z)-N-ethoxy-C-propylcarbonimidoyl]-5-(1-methylsulfanylcyclobutyl)cyclohexane-1,3-dione.
What is the SMILES notation for 2-[(Z)-N-ethoxy-C-propylcarbonimidoyl]-5-(1-methylsulfanylcyclobutyl)cyclohexane-1,3-dione?
The canonical SMILES for 2-[(Z)-N-ethoxy-C-propylcarbonimidoyl]-5-(1-methylsulfanylcyclobutyl)cyclohexane-1,3-dione is CCC/C(=N/OCC)C1C(=O)CC(C2(SC)CCC2)CC1=O.
What is the InChIKey of 2-[(Z)-N-ethoxy-C-propylcarbonimidoyl]-5-(1-methylsulfanylcyclobutyl)cyclohexane-1,3-dione?
The InChIKey is TZNQUHKWTYRFTE-AQTBWJFISA-N. The full InChI is InChI=1S/C17H27NO3S/c1-4-7-13(18-21-5-2)16-14(19)10-12(11-15(16)20)17(22-3)8-6-9-17/h12,16H,4-11H2,1-3H3/b18-13-.
What are the key properties of 2-[(Z)-N-ethoxy-C-propylcarbonimidoyl]-5-(1-methylsulfanylcyclobutyl)cyclohexane-1,3-dione?
2-[(Z)-N-ethoxy-C-propylcarbonimidoyl]-5-(1-methylsulfanylcyclobutyl)cyclohexane-1,3-dione has a molecular weight of 325.47 g/mol, XLogP of 3.63, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-N-ethoxy-C-propylcarbonimidoyl]-5-(1-methylsulfanylcyclobutyl)cyclohexane-1,3-dione is sourced from PubChem (CID 19807679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).