2-[4-(2,7-dioxoazepan-1-yl)phenyl]ethanethioamide

C14H16N2O2S — CID 62305287

IUPAC2-[4-(2,7-dioxoazepan-1-yl)phenyl]ethanethioamide
SMILESNC(=S)Cc1ccc(N2C(=O)CCCCC2=O)cc1
InChIInChI=1S/C14H16N2O2S/c15-12(19)9-10-5-7-11(8-6-10)16-13(17)3-1-2-4-14(16)18/h5-8H,1-4,9H2,(H2,15,19)
InChIKeyQOPKJYBFCYVTHN-UHFFFAOYSA-N
MW276.36 g/mol
LogP1.95
Rot. Bonds3

About 2-[4-(2,7-dioxoazepan-1-yl)phenyl]ethanethioamide

2-[4-(2,7-dioxoazepan-1-yl)phenyl]ethanethioamide (PubChem CID 62305287) has the molecular formula C14H16N2O2S and a molecular weight of 276.36 g/mol. Its IUPAC name is 2-[4-(2,7-dioxoazepan-1-yl)phenyl]ethanethioamide.

Molecular Properties

Compound Name2-[4-(2,7-dioxoazepan-1-yl)phenyl]ethanethioamide
PubChem CID62305287
Molecular FormulaC14H16N2O2S
Molecular Weight276.36 g/mol
Exact Mass276.09
IUPAC Name2-[4-(2,7-dioxoazepan-1-yl)phenyl]ethanethioamide
SMILESNC(=S)Cc1ccc(N2C(=O)CCCCC2=O)cc1
InChIInChI=1S/C14H16N2O2S/c15-12(19)9-10-5-7-11(8-6-10)16-13(17)3-1-2-4-14(16)18/h5-8H,1-4,9H2,(H2,15,19)
InChIKeyQOPKJYBFCYVTHN-UHFFFAOYSA-N
XLogP1.95
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.36
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,7-dioxoazepan-1-yl)phenyl]ethanethioamide?
The IUPAC name of 2-[4-(2,7-dioxoazepan-1-yl)phenyl]ethanethioamide (CID 62305287) is 2-[4-(2,7-dioxoazepan-1-yl)phenyl]ethanethioamide.
What is the SMILES notation for 2-[4-(2,7-dioxoazepan-1-yl)phenyl]ethanethioamide?
The canonical SMILES for 2-[4-(2,7-dioxoazepan-1-yl)phenyl]ethanethioamide is NC(=S)Cc1ccc(N2C(=O)CCCCC2=O)cc1.
What is the InChIKey of 2-[4-(2,7-dioxoazepan-1-yl)phenyl]ethanethioamide?
The InChIKey is QOPKJYBFCYVTHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2S/c15-12(19)9-10-5-7-11(8-6-10)16-13(17)3-1-2-4-14(16)18/h5-8H,1-4,9H2,(H2,15,19).
What are the key properties of 2-[4-(2,7-dioxoazepan-1-yl)phenyl]ethanethioamide?
2-[4-(2,7-dioxoazepan-1-yl)phenyl]ethanethioamide has a molecular weight of 276.36 g/mol, XLogP of 1.95, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,7-dioxoazepan-1-yl)phenyl]ethanethioamide is sourced from PubChem (CID 62305287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).